Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 32 9 1704 1704 258 Max 33 33 10 1712 1712 262 Sum 1155 1155 329 61509 61509 9371 bravais-lattice index = 14 lattice parameter (alat) = 7.1243 a.u. unit-cell volume = 1289.5420 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 7.124267 celldm(2)= 1.435013 celldm(3)= 2.506631 celldm(4)= 0.130526 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 1.435013 0.000000 ) a(3) = ( 0.000000 0.327181 2.485187 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.696858 -0.091743 ) b(3) = ( 0.000000 0.000000 0.402384 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Se 6.00 78.96000 Se( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.1341281), wk = 0.0190476 k( 3) = ( 0.0000000 0.1393715 -0.0183486), wk = 0.0190476 k( 4) = ( 0.0000000 0.1393715 0.1157795), wk = 0.0190476 k( 5) = ( 0.0000000 0.1393715 -0.1524767), wk = 0.0190476 k( 6) = ( 0.0000000 0.2787431 -0.0366972), wk = 0.0190476 k( 7) = ( 0.0000000 0.2787431 0.0974309), wk = 0.0190476 k( 8) = ( 0.0000000 0.2787431 -0.1708253), wk = 0.0190476 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 10) = ( 0.1428571 -0.0000000 0.1341281), wk = 0.0380952 k( 11) = ( 0.1428571 0.1393715 -0.0183486), wk = 0.0380952 k( 12) = ( 0.1428571 0.1393715 0.1157795), wk = 0.0380952 k( 13) = ( 0.1428571 0.1393715 -0.1524767), wk = 0.0380952 k( 14) = ( 0.1428571 0.2787431 -0.0366972), wk = 0.0380952 k( 15) = ( 0.1428571 0.2787431 0.0974309), wk = 0.0380952 k( 16) = ( 0.1428571 0.2787431 -0.1708253), wk = 0.0380952 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 18) = ( 0.2857143 -0.0000000 0.1341281), wk = 0.0380952 k( 19) = ( 0.2857143 0.1393715 -0.0183486), wk = 0.0380952 k( 20) = ( 0.2857143 0.1393715 0.1157795), wk = 0.0380952 k( 21) = ( 0.2857143 0.1393715 -0.1524767), wk = 0.0380952 k( 22) = ( 0.2857143 0.2787431 -0.0366972), wk = 0.0380952 k( 23) = ( 0.2857143 0.2787431 0.0974309), wk = 0.0380952 k( 24) = ( 0.2857143 0.2787431 -0.1708253), wk = 0.0380952 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 26) = ( 0.4285714 -0.0000000 0.1341281), wk = 0.0380952 k( 27) = ( 0.4285714 0.1393715 -0.0183486), wk = 0.0380952 k( 28) = ( 0.4285714 0.1393715 0.1157795), wk = 0.0380952 k( 29) = ( 0.4285714 0.1393715 -0.1524767), wk = 0.0380952 k( 30) = ( 0.4285714 0.2787431 -0.0366972), wk = 0.0380952 k( 31) = ( 0.4285714 0.2787431 0.0974309), wk = 0.0380952 k( 32) = ( 0.4285714 0.2787431 -0.1708253), wk = 0.0380952 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0190476 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0190476 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0190476 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0190476 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0190476 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0190476 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 10) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0380952 k( 11) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.2000000 0.3333333), wk = 0.0380952 k( 13) = ( 0.1428571 0.2000000 -0.3333333), wk = 0.0380952 k( 14) = ( 0.1428571 0.4000000 -0.0000000), wk = 0.0380952 k( 15) = ( 0.1428571 0.4000000 0.3333333), wk = 0.0380952 k( 16) = ( 0.1428571 0.4000000 -0.3333333), wk = 0.0380952 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 18) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0380952 k( 19) = ( 0.2857143 0.2000000 -0.0000000), wk = 0.0380952 k( 20) = ( 0.2857143 0.2000000 0.3333333), wk = 0.0380952 k( 21) = ( 0.2857143 0.2000000 -0.3333333), wk = 0.0380952 k( 22) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0380952 k( 23) = ( 0.2857143 0.4000000 0.3333333), wk = 0.0380952 k( 24) = ( 0.2857143 0.4000000 -0.3333333), wk = 0.0380952 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 26) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0380952 k( 27) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0380952 k( 28) = ( 0.4285714 0.2000000 0.3333333), wk = 0.0380952 k( 29) = ( 0.4285714 0.2000000 -0.3333333), wk = 0.0380952 k( 30) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0380952 k( 31) = ( 0.4285714 0.4000000 0.3333333), wk = 0.0380952 k( 32) = ( 0.4285714 0.4000000 -0.3333333), wk = 0.0380952 Dense grid: 61509 G-vectors FFT dimensions: ( 36, 48, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 436, 52) NL pseudopotentials 0.39 Mb ( 218, 116) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1710) G-vector shells 0.01 Mb ( 1645) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 436, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.18 Mb ( 116, 2, 52) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 43.99522, renormalised to 44.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 22.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 2.2 total cpu time spent up to now is 10.2 secs total energy = -145.01192991 Ry Harris-Foulkes estimate = -145.17673284 Ry estimated scf accuracy < 0.25563825 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 5.2 total cpu time spent up to now is 17.0 secs total energy = -144.76804478 Ry Harris-Foulkes estimate = -145.31517744 Ry estimated scf accuracy < 1.83951854 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 5.3 total cpu time spent up to now is 23.4 secs total energy = -145.09057655 Ry Harris-Foulkes estimate = -145.14572178 Ry estimated scf accuracy < 0.21518818 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-04, avg # of iterations = 2.9 total cpu time spent up to now is 27.3 secs total energy = -145.11269636 Ry Harris-Foulkes estimate = -145.11987114 Ry estimated scf accuracy < 0.01945754 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-05, avg # of iterations = 4.6 total cpu time spent up to now is 32.4 secs total energy = -145.11513878 Ry Harris-Foulkes estimate = -145.11646319 Ry estimated scf accuracy < 0.00394166 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-06, avg # of iterations = 5.6 total cpu time spent up to now is 37.9 secs total energy = -145.11582173 Ry Harris-Foulkes estimate = -145.11585501 Ry estimated scf accuracy < 0.00011095 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 6.1 total cpu time spent up to now is 45.0 secs total energy = -145.11588479 Ry Harris-Foulkes estimate = -145.11589313 Ry estimated scf accuracy < 0.00002229 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-08, avg # of iterations = 2.3 total cpu time spent up to now is 49.1 secs total energy = -145.11588672 Ry Harris-Foulkes estimate = -145.11588902 Ry estimated scf accuracy < 0.00000542 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 3.9 total cpu time spent up to now is 54.1 secs total energy = -145.11588795 Ry Harris-Foulkes estimate = -145.11588841 Ry estimated scf accuracy < 0.00000151 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-09, avg # of iterations = 2.1 total cpu time spent up to now is 57.6 secs total energy = -145.11588800 Ry Harris-Foulkes estimate = -145.11588809 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-10, avg # of iterations = 4.0 total cpu time spent up to now is 62.8 secs total energy = -145.11588810 Ry Harris-Foulkes estimate = -145.11588811 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-11, avg # of iterations = 1.9 total cpu time spent up to now is 66.4 secs total energy = -145.11588810 Ry Harris-Foulkes estimate = -145.11588810 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 3.3 total cpu time spent up to now is 71.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7661 PWs) bands (ev): -8.5873 -8.5873 -8.2912 -8.2912 -6.5798 -6.5798 -5.4378 -5.4378 -4.7296 -4.7296 -4.7098 -4.7098 0.3881 0.3881 0.7538 0.7538 1.7087 1.7087 1.8808 1.8808 2.0796 2.0796 3.1849 3.1849 3.3357 3.3357 3.9149 3.9149 4.4185 4.4185 5.2711 5.2711 5.4847 5.4847 5.6796 5.6796 5.7123 5.7123 5.7855 5.7855 6.3057 6.3057 6.5257 6.5257 7.0972 7.0972 7.4740 7.4740 9.0555 9.0555 9.2660 9.2660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1341 ( 7657 PWs) bands (ev): -8.5333 -8.5333 -8.3607 -8.3607 -6.5571 -6.5571 -5.4376 -5.4376 -4.7296 -4.7296 -4.7100 -4.7100 0.4479 0.4479 0.7171 0.7171 1.1622 1.1622 1.8948 1.8948 2.8497 2.8497 3.1731 3.1731 3.3394 3.3394 3.9745 3.9745 4.4742 4.4742 5.0880 5.0880 5.3442 5.3442 5.5348 5.5348 5.7432 5.7432 5.7721 5.7721 6.2490 6.2490 6.4668 6.4668 6.9706 6.9706 7.5997 7.5997 9.0807 9.0807 9.2162 9.2162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1394-0.0183 ( 7663 PWs) bands (ev): -8.4770 -8.4770 -8.2084 -8.2084 -6.4874 -6.4874 -5.6554 -5.6554 -5.0610 -5.0610 -4.9362 -4.9362 1.0076 1.0076 1.2698 1.2698 1.7123 1.7123 2.2121 2.2121 2.4427 2.4427 3.2495 3.2495 3.3693 3.3693 3.7980 3.7980 4.4214 4.4214 4.8388 4.8388 5.1523 5.1523 5.3608 5.3608 5.7535 5.7535 5.9501 5.9501 6.0027 6.0027 6.4471 6.4471 7.2213 7.2213 7.5203 7.5203 8.4539 8.4539 8.8368 8.8368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1394 0.1158 ( 7656 PWs) bands (ev): -8.4439 -8.4439 -8.2501 -8.2501 -6.4791 -6.4791 -5.6420 -5.6420 -5.1084 -5.1084 -4.8952 -4.8952 1.1293 1.1293 1.2397 1.2397 1.3214 1.3214 2.3043 2.3043 2.6822 2.6822 3.2219 3.2219 3.3862 3.3862 3.8531 3.8531 4.4677 4.4677 5.1018 5.1018 5.2361 5.2361 5.4264 5.4264 5.5645 5.5645 5.7193 5.7193 5.8220 5.8220 6.3619 6.3619 7.1431 7.1431 7.6152 7.6152 8.4143 8.4143 8.8426 8.8426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1394-0.1525 ( 7686 PWs) bands (ev): -8.4169 -8.4169 -8.2826 -8.2826 -6.4690 -6.4690 -5.6576 -5.6576 -5.0397 -5.0397 -4.9505 -4.9505 0.9936 0.9936 1.1743 1.1743 1.3974 1.3974 2.3703 2.3703 2.9101 2.9101 3.2276 3.2276 3.3797 3.3797 4.0081 4.0081 4.4930 4.4930 4.7205 4.7205 5.1244 5.1244 5.3461 5.3461 5.4426 5.4426 5.7687 5.7687 6.0126 6.0126 6.3304 6.3304 7.1595 7.1595 7.6464 7.6464 8.4413 8.4413 8.8235 8.8235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2787-0.0367 ( 7682 PWs) bands (ev): -8.2423 -8.2423 -8.0668 -8.0668 -6.3003 -6.3003 -6.0790 -6.0790 -5.4894 -5.4894 -5.3109 -5.3109 1.5990 1.5990 2.0603 2.0603 2.5515 2.5515 2.6631 2.6631 3.3615 3.3615 3.4216 3.4216 3.5486 3.5486 3.6326 3.6326 4.0408 4.0408 4.4980 4.4980 4.5421 4.5421 4.8686 4.8686 5.6143 5.6143 5.8915 5.8915 6.0242 6.0242 6.2279 6.2279 7.0090 7.0090 7.2771 7.2771 7.6119 7.6119 7.6634 7.6634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2787 0.0974 ( 7674 PWs) bands (ev): -8.2381 -8.2381 -8.0688 -8.0688 -6.3261 -6.3261 -6.0678 -6.0678 -5.5153 -5.5153 -5.2643 -5.2643 1.5702 1.5702 1.9573 1.9573 2.4425 2.4425 2.6851 2.6851 3.3194 3.3194 3.4448 3.4448 3.5211 3.5211 3.8318 3.8318 4.3510 4.3510 4.5585 4.5585 4.7297 4.7297 4.9859 4.9859 5.2707 5.2707 5.6966 5.6966 5.8705 5.8705 6.1559 6.1559 7.0745 7.0745 7.2075 7.2075 7.5894 7.5894 7.6624 7.6624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2787-0.1708 ( 7669 PWs) bands (ev): -8.2123 -8.2123 -8.0992 -8.0992 -6.3035 -6.3035 -6.1032 -6.1032 -5.4168 -5.4168 -5.3446 -5.3446 1.3743 1.3743 2.1805 2.1805 2.4722 2.4722 2.6699 2.6699 3.3210 3.3210 3.4434 3.4434 3.5866 3.5866 4.0807 4.0807 4.2023 4.2023 4.5000 4.5000 4.6303 4.6303 4.8809 4.8809 5.1536 5.1536 5.7603 5.7603 6.0090 6.0090 6.0721 6.0721 6.9647 6.9647 7.2195 7.2195 7.6600 7.6600 7.7532 7.7532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 7684 PWs) bands (ev): -8.5067 -8.5067 -8.2469 -8.2469 -6.5120 -6.5120 -5.4348 -5.4348 -4.6847 -4.6847 -4.6666 -4.6666 0.4931 0.4931 0.7252 0.7252 1.7929 1.7929 1.9925 1.9925 2.0956 2.0956 2.9600 2.9600 3.2465 3.2465 3.7715 3.7715 3.9611 3.9611 5.0589 5.0589 5.2873 5.2873 5.3690 5.3690 5.4779 5.4779 5.5932 5.5932 5.6915 5.6915 6.0316 6.0316 7.5977 7.5977 7.9786 7.9786 9.1678 9.1678 9.3319 9.3319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1341 ( 7702 PWs) bands (ev): -8.4633 -8.4633 -8.3011 -8.3011 -6.4965 -6.4965 -5.4348 -5.4348 -4.6846 -4.6846 -4.6668 -4.6668 0.5542 0.5542 0.7007 0.7007 1.3314 1.3314 2.0266 2.0266 2.6708 2.6708 2.8990 2.8990 3.2208 3.2208 3.8059 3.8059 3.9942 3.9942 5.0454 5.0454 5.1998 5.1998 5.3562 5.3562 5.4404 5.4404 5.5460 5.5460 5.6413 5.6413 6.0279 6.0279 7.4811 7.4811 8.2494 8.2494 9.1909 9.1909 9.2465 9.2466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1394-0.0183 ( 7683 PWs) bands (ev): -8.3997 -8.3997 -8.1635 -8.1635 -6.4220 -6.4220 -5.6186 -5.6186 -5.0189 -5.0189 -4.9089 -4.9089 1.1074 1.1074 1.2944 1.2944 1.8149 1.8149 2.2149 2.2149 2.3791 2.3791 3.0260 3.0260 3.2509 3.2509 3.7566 3.7566 4.0664 4.0664 4.4940 4.4940 4.9690 4.9690 5.1890 5.1890 5.3158 5.3158 5.5472 5.5472 5.8404 5.8404 5.9944 5.9944 7.7478 7.7478 7.9383 7.9383 8.7397 8.7397 8.8499 8.8499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1394 0.1158 ( 7691 PWs) bands (ev): -8.3730 -8.3730 -8.1961 -8.1961 -6.4171 -6.4171 -5.6082 -5.6082 -5.0571 -5.0571 -4.8760 -4.8760 1.2411 1.2411 1.2636 1.2636 1.4729 1.4729 2.2471 2.2471 2.6612 2.6612 2.9855 2.9855 3.1987 3.1987 3.8024 3.8024 4.1250 4.1250 4.4480 4.4480 4.9920 4.9920 5.1570 5.1570 5.4825 5.4825 5.5095 5.5095 5.7139 5.7139 5.9375 5.9375 7.6625 7.6625 8.1490 8.1490 8.6895 8.6895 8.7920 8.7921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1394-0.1525 ( 7696 PWs) bands (ev): -8.3525 -8.3525 -8.2204 -8.2204 -6.4098 -6.4098 -5.6201 -5.6201 -5.0017 -5.0017 -4.9212 -4.9212 1.1429 1.1429 1.2717 1.2717 1.4700 1.4700 2.2963 2.2963 2.8460 2.8460 2.9663 2.9663 3.1287 3.1287 3.8750 3.8750 4.1087 4.1087 4.5120 4.5120 4.9470 4.9470 5.1461 5.1461 5.2533 5.2533 5.5099 5.5099 5.6852 5.6852 5.9828 5.9828 7.6864 7.6864 8.2045 8.2045 8.7360 8.7360 8.8733 8.8734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2787-0.0367 ( 7685 PWs) bands (ev): -8.1755 -8.1755 -8.0172 -8.0172 -6.2358 -6.2358 -6.0113 -6.0113 -5.4479 -5.4479 -5.2899 -5.2899 1.7234 1.7234 2.1271 2.1271 2.6264 2.6264 2.7070 2.7070 2.9457 2.9457 3.0168 3.0168 3.3184 3.3184 3.7308 3.7308 3.8610 3.8610 4.2668 4.2668 4.5482 4.5482 4.7821 4.7821 5.2905 5.2905 5.5378 5.5378 5.7031 5.7031 5.8174 5.8174 7.0870 7.0870 7.3358 7.3358 7.9442 7.9442 8.0348 8.0348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2787 0.0974 ( 7683 PWs) bands (ev): -8.1721 -8.1721 -8.0190 -8.0190 -6.2562 -6.2562 -5.9995 -5.9995 -5.4733 -5.4733 -5.2523 -5.2523 1.7281 1.7281 2.0683 2.0683 2.5062 2.5062 2.7466 2.7466 2.9518 2.9518 3.1288 3.1288 3.2724 3.2724 3.5771 3.5771 3.9856 3.9856 4.4860 4.4860 4.5798 4.5798 4.8018 4.8018 5.3182 5.3182 5.4818 5.4818 5.5780 5.5780 5.7884 5.7884 7.1475 7.1475 7.2954 7.2954 8.0064 8.0064 8.1332 8.1332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2787-0.1708 ( 7689 PWs) bands (ev): -8.1527 -8.1527 -8.0415 -8.0415 -6.2383 -6.2383 -6.0304 -6.0304 -5.3860 -5.3860 -5.3229 -5.3229 1.5727 1.5727 2.3147 2.3147 2.4591 2.4591 2.6908 2.6908 2.9711 2.9711 3.0970 3.0970 3.2940 3.2940 3.7068 3.7068 4.0707 4.0707 4.3450 4.3450 4.5164 4.5164 4.8507 4.8507 5.1219 5.1219 5.5053 5.5053 5.6523 5.6523 5.7928 5.7928 7.0910 7.0910 7.3360 7.3360 8.0536 8.0536 8.1584 8.1584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 7724 PWs) bands (ev): -8.3181 -8.3181 -8.1514 -8.1514 -6.3067 -6.3067 -5.4763 -5.4763 -4.5794 -4.5794 -4.5665 -4.5665 0.7145 0.7145 0.7366 0.7366 1.6994 1.6994 1.9626 1.9626 2.4126 2.4126 2.5204 2.5204 2.9085 2.9085 3.5013 3.5013 3.7648 3.7648 4.4143 4.4143 4.6666 4.6666 4.7398 4.7398 4.9418 4.9418 4.9700 4.9700 5.3304 5.3304 5.4883 5.4883 8.3676 8.3676 8.5655 8.5655 9.0278 9.0278 9.2279 9.2279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1341 ( 7719 PWs) bands (ev): -8.2996 -8.2996 -8.1726 -8.1726 -6.3035 -6.3035 -5.4763 -5.4763 -4.5792 -4.5792 -4.5666 -4.5666 0.6748 0.6748 0.8164 0.8164 1.7324 1.7324 1.9476 1.9476 2.3549 2.3549 2.4172 2.4172 2.9533 2.9533 3.5015 3.5015 3.6861 3.6861 4.3949 4.3949 4.6933 4.6933 4.7621 4.7621 4.9582 4.9582 5.1407 5.1407 5.3540 5.3540 5.4835 5.4835 8.2888 8.2888 8.6342 8.6342 8.9973 8.9973 9.2519 9.2519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1394-0.0183 ( 7701 PWs) bands (ev): -8.2198 -8.2198 -8.0670 -8.0670 -6.2258 -6.2258 -5.5699 -5.5699 -4.9237 -4.9237 -4.8445 -4.8445 1.2896 1.2896 1.3839 1.3839 1.7547 1.7547 2.1378 2.1378 2.3121 2.3121 2.7430 2.7430 2.8337 2.8337 3.4607 3.4607 3.8202 3.8202 4.0087 4.0087 4.4578 4.4578 4.6655 4.6655 4.9993 4.9993 5.1467 5.1467 5.3017 5.3017 5.4093 5.4093 8.4530 8.4530 8.5596 8.5596 8.7053 8.7053 9.0320 9.0320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1394 0.1158 ( 7709 PWs) bands (ev): -8.2083 -8.2083 -8.0799 -8.0799 -6.2258 -6.2258 -5.5664 -5.5664 -4.9362 -4.9362 -4.8338 -4.8338 1.2590 1.2590 1.5136 1.5136 1.7980 1.7980 1.9311 1.9311 2.4883 2.4883 2.5182 2.5182 2.9135 2.9135 3.5227 3.5227 3.7016 3.7016 3.9414 3.9414 4.4138 4.4138 4.7574 4.7574 5.0064 5.0064 5.2637 5.2637 5.3306 5.3306 5.4542 5.4542 8.4251 8.4251 8.6271 8.6271 8.7493 8.7493 8.9343 8.9343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1394-0.1525 ( 7704 PWs) bands (ev): -8.2008 -8.2008 -8.0883 -8.0883 -6.2237 -6.2237 -5.5703 -5.5703 -4.9173 -4.9173 -4.8496 -4.8496 1.3062 1.3062 1.4616 1.4616 1.8821 1.8821 1.9149 1.9149 2.3534 2.3534 2.5090 2.5090 2.8898 2.8898 3.5431 3.5431 3.8288 3.8288 3.9439 3.9439 4.4318 4.4318 4.7300 4.7300 5.0705 5.0705 5.1884 5.1884 5.3365 5.3365 5.4291 5.4291 8.4346 8.4346 8.6040 8.6040 8.7289 8.7289 9.0652 9.0653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2787-0.0367 ( 7695 PWs) bands (ev): -8.0213 -8.0213 -7.9121 -7.9121 -6.0510 -6.0510 -5.8407 -5.8407 -5.3632 -5.3632 -5.2598 -5.2598 1.7193 1.7193 2.1126 2.1126 2.2721 2.2721 2.4251 2.4251 2.8245 2.8245 2.9476 2.9476 3.0348 3.0348 3.2942 3.2942 3.6523 3.6523 3.9889 3.9889 4.2625 4.2625 4.6003 4.6003 4.9310 4.9310 5.1235 5.1235 5.2236 5.2236 5.3650 5.3650 7.1496 7.1496 7.4034 7.4034 8.5828 8.5828 8.6748 8.6748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2787 0.0974 ( 7706 PWs) bands (ev): -8.0199 -8.0199 -7.9130 -7.9130 -6.0599 -6.0599 -5.8315 -5.8315 -5.3795 -5.3795 -5.2438 -5.2438 1.7349 1.7349 2.1710 2.1710 2.2555 2.2555 2.4798 2.4798 2.8174 2.8174 2.9603 2.9603 3.0832 3.0832 3.1347 3.1347 3.4932 3.4932 3.7350 3.7350 4.5576 4.5576 4.6369 4.6369 4.9754 4.9754 5.2081 5.2081 5.2685 5.2685 5.3633 5.3633 7.1490 7.1490 7.4157 7.4157 8.5764 8.5764 8.7350 8.7350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2787-0.1708 ( 7700 PWs) bands (ev): -8.0129 -8.0129 -7.9207 -7.9207 -6.0514 -6.0514 -5.8489 -5.8489 -5.3321 -5.3321 -5.2814 -5.2814 1.7958 1.7958 2.1382 2.1382 2.2223 2.2223 2.4886 2.4886 2.6925 2.6925 2.9343 2.9343 3.0698 3.0698 3.2676 3.2676 3.4975 3.4975 3.8412 3.8412 4.4101 4.4101 4.7328 4.7328 4.9754 4.9754 5.0958 5.0958 5.3088 5.3088 5.4077 5.4077 7.2650 7.2650 7.2991 7.2991 8.6721 8.6722 8.6793 8.6794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 7732 PWs) bands (ev): -8.1474 -8.1474 -8.0924 -8.0924 -5.9858 -5.9858 -5.6611 -5.6611 -4.4888 -4.4888 -4.4840 -4.4840 0.8459 0.8459 0.9191 0.9191 1.3890 1.3890 1.5918 1.5918 2.4086 2.4086 2.5165 2.5165 3.0425 3.0425 3.3591 3.3591 3.7251 3.7251 3.8556 3.8556 4.1500 4.1500 4.2112 4.2112 4.5980 4.5980 4.7065 4.7065 5.2293 5.2293 5.3131 5.3131 8.7458 8.7458 8.8140 8.8140 9.0340 9.0340 9.2525 9.2525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1341 ( 7731 PWs) bands (ev): -8.1454 -8.1454 -8.0943 -8.0943 -5.9864 -5.9864 -5.6609 -5.6609 -4.4886 -4.4886 -4.4841 -4.4841 0.8133 0.8133 0.9593 0.9593 1.4453 1.4453 1.5543 1.5543 2.2925 2.2925 2.5405 2.5405 3.0491 3.0491 3.4832 3.4832 3.7142 3.7142 3.8555 3.8555 4.1498 4.1498 4.2217 4.2217 4.5288 4.5288 4.6948 4.6948 5.2419 5.2419 5.3084 5.3084 8.7609 8.7609 8.8134 8.8134 9.0361 9.0361 9.2312 9.2312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1394-0.0183 ( 7714 PWs) bands (ev): -8.0579 -8.0579 -8.0070 -8.0070 -5.9291 -5.9291 -5.6600 -5.6600 -4.8311 -4.8311 -4.7976 -4.7976 1.4101 1.4101 1.4795 1.4795 1.5273 1.5273 1.8206 1.8206 2.2302 2.2302 2.2548 2.2548 3.0860 3.0860 3.3722 3.3722 3.5874 3.5874 3.7915 3.7915 4.0950 4.0950 4.1696 4.1696 4.8177 4.8177 5.0139 5.0139 5.1463 5.1463 5.1980 5.1980 8.5469 8.5469 8.7251 8.7251 9.0388 9.0388 9.1281 9.1281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1394 0.1158 ( 7724 PWs) bands (ev): -8.0567 -8.0567 -8.0082 -8.0082 -5.9295 -5.9295 -5.6598 -5.6598 -4.8281 -4.8281 -4.8004 -4.8004 1.3386 1.3386 1.5032 1.5032 1.5970 1.5970 1.7066 1.7066 2.3059 2.3059 2.3992 2.3992 2.9742 2.9742 3.3818 3.3818 3.5440 3.5440 3.6331 3.6331 4.2458 4.2458 4.2973 4.2973 4.8111 4.8111 4.9802 4.9802 5.1098 5.1098 5.1395 5.1395 8.6759 8.6759 8.8592 8.8592 9.0388 9.0389 9.0533 9.0533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1394-0.1525 ( 7727 PWs) bands (ev): -8.0561 -8.0561 -8.0088 -8.0088 -5.9295 -5.9295 -5.6599 -5.6599 -4.8307 -4.8307 -4.7980 -4.7980 1.3400 1.3400 1.5236 1.5236 1.5901 1.5901 1.6784 1.6784 2.3697 2.3697 2.4288 2.4288 2.8349 2.8349 3.4627 3.4627 3.4916 3.4916 3.6989 3.6989 4.1764 4.1764 4.2744 4.2744 4.8351 4.8351 5.0175 5.0175 5.0992 5.0992 5.1528 5.1528 8.5368 8.5368 8.7255 8.7255 9.0549 9.0549 9.0970 9.0970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2787-0.0367 ( 7693 PWs) bands (ev): -7.8841 -7.8841 -7.8453 -7.8453 -5.8091 -5.8091 -5.7024 -5.7024 -5.3141 -5.3141 -5.2738 -5.2738 1.3895 1.3895 1.5695 1.5695 2.1686 2.1686 2.2434 2.2434 2.7954 2.7954 2.8898 2.8898 3.0552 3.0552 3.1396 3.1396 3.6689 3.6689 3.7196 3.7196 4.3002 4.3002 4.4603 4.4603 4.6289 4.6289 4.8466 4.8466 5.1233 5.1233 5.2183 5.2183 7.2640 7.2640 7.4012 7.4012 8.7052 8.7052 8.9034 8.9034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2787 0.0974 ( 7696 PWs) bands (ev): -7.8839 -7.8839 -7.8455 -7.8455 -5.8099 -5.8099 -5.7014 -5.7014 -5.3106 -5.3106 -5.2773 -5.2773 1.3276 1.3276 1.4892 1.4892 2.2932 2.2932 2.3372 2.3372 2.9182 2.9182 2.9731 2.9731 3.1187 3.1187 3.2124 3.2124 3.3434 3.3434 3.4934 3.4934 4.3968 4.3968 4.4826 4.4826 4.6550 4.6550 4.8495 4.8495 5.0760 5.0760 5.1822 5.1822 7.2667 7.2667 7.4171 7.4171 8.7662 8.7662 8.9905 8.9905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2787-0.1708 ( 7701 PWs) bands (ev): -7.8834 -7.8834 -7.8460 -7.8460 -5.8085 -5.8085 -5.7032 -5.7032 -5.3121 -5.3121 -5.2755 -5.2755 1.3339 1.3339 1.4532 1.4532 2.3872 2.3872 2.4830 2.4830 2.7903 2.7903 2.8782 2.8782 3.0148 3.0148 3.1466 3.1466 3.3800 3.3800 3.6101 3.6101 4.3653 4.3653 4.4797 4.4797 4.7256 4.7256 4.9383 4.9383 5.0377 5.0377 5.1355 5.1355 7.3123 7.3123 7.3674 7.3674 8.7031 8.7031 8.9245 8.9247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7373 ev ! total energy = -145.11588810 Ry Harris-Foulkes estimate = -145.11588810 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 15.08934800 Ry hartree contribution = 14.62285920 Ry xc contribution = -51.78366540 Ry ewald contribution = -123.04442989 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ZrSe3.save init_run : 1.99s CPU 2.09s WALL ( 1 calls) electrons : 67.85s CPU 68.83s WALL ( 1 calls) Called by init_run: wfcinit : 1.86s CPU 1.92s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 60.24s CPU 61.06s WALL ( 14 calls) sum_band : 7.40s CPU 7.54s WALL ( 14 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.05s WALL ( 14 calls) newd : 0.10s CPU 0.11s WALL ( 14 calls) mix_rho : 0.04s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.16s WALL ( 928 calls) cegterg : 58.70s CPU 59.29s WALL ( 448 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.25s WALL ( 448 calls) addusdens : 0.08s CPU 0.07s WALL ( 14 calls) Called by *egterg: h_psi : 38.59s CPU 38.96s WALL ( 2126 calls) s_psi : 1.01s CPU 1.14s WALL ( 2126 calls) g_psi : 0.13s CPU 0.11s WALL ( 1646 calls) cdiaghg : 13.01s CPU 13.11s WALL ( 2062 calls) cegterg:over : 2.36s CPU 2.30s WALL ( 1646 calls) cegterg:upda : 2.34s CPU 2.44s WALL ( 1646 calls) cegterg:last : 0.68s CPU 0.63s WALL ( 452 calls) cdiaghg:chol : 0.78s CPU 0.79s WALL ( 2062 calls) cdiaghg:inve : 0.49s CPU 0.49s WALL ( 2062 calls) cdiaghg:para : 0.72s CPU 0.80s WALL ( 4124 calls) Called by h_psi: h_psi:vloc : 34.76s CPU 35.16s WALL ( 2126 calls) h_psi:vnl : 3.67s CPU 3.58s WALL ( 2126 calls) add_vuspsi : 1.51s CPU 1.42s WALL ( 2126 calls) General routines calbec : 2.57s CPU 2.77s WALL ( 2574 calls) fft : 0.09s CPU 0.07s WALL ( 268 calls) fftw : 38.62s CPU 39.13s WALL ( 317308 calls) Parallel routines fft_scatter : 14.14s CPU 14.25s WALL ( 317576 calls) PWSCF : 1m12.40s CPU 1m14.84s WALL This run was terminated on: 21:14:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=