Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:20 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 29 29 8 1481 1481 225 Max 30 30 9 1488 1488 229 Sum 1061 1061 307 53395 53395 8165 bravais-lattice index = 14 lattice parameter (alat) = 6.8491 a.u. unit-cell volume = 1116.4219 (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)= 6.849123 celldm(2)= 1.413834 celldm(3)= 2.477651 celldm(4)= 0.126718 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 1.413834 0.000000 ) a(3) = ( 0.000000 0.313964 2.457678 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.707297 -0.090356 ) b(3) = ( 0.000000 0.000000 0.406888 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 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 0.1356293), wk = 0.0190476 k( 3) = ( 0.0000000 0.1414593 -0.0180712), wk = 0.0190476 k( 4) = ( 0.0000000 0.1414593 0.1175582), wk = 0.0190476 k( 5) = ( 0.0000000 0.1414593 -0.1537005), wk = 0.0190476 k( 6) = ( 0.0000000 0.2829186 -0.0361423), wk = 0.0190476 k( 7) = ( 0.0000000 0.2829186 0.0994870), wk = 0.0190476 k( 8) = ( 0.0000000 0.2829186 -0.1717717), wk = 0.0190476 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 10) = ( 0.1428571 -0.0000000 0.1356293), wk = 0.0380952 k( 11) = ( 0.1428571 0.1414593 -0.0180712), wk = 0.0380952 k( 12) = ( 0.1428571 0.1414593 0.1175582), wk = 0.0380952 k( 13) = ( 0.1428571 0.1414593 -0.1537005), wk = 0.0380952 k( 14) = ( 0.1428571 0.2829186 -0.0361423), wk = 0.0380952 k( 15) = ( 0.1428571 0.2829186 0.0994870), wk = 0.0380952 k( 16) = ( 0.1428571 0.2829186 -0.1717717), wk = 0.0380952 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 18) = ( 0.2857143 -0.0000000 0.1356293), wk = 0.0380952 k( 19) = ( 0.2857143 0.1414593 -0.0180712), wk = 0.0380952 k( 20) = ( 0.2857143 0.1414593 0.1175582), wk = 0.0380952 k( 21) = ( 0.2857143 0.1414593 -0.1537005), wk = 0.0380952 k( 22) = ( 0.2857143 0.2829186 -0.0361423), wk = 0.0380952 k( 23) = ( 0.2857143 0.2829186 0.0994870), wk = 0.0380952 k( 24) = ( 0.2857143 0.2829186 -0.1717717), wk = 0.0380952 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 26) = ( 0.4285714 -0.0000000 0.1356293), wk = 0.0380952 k( 27) = ( 0.4285714 0.1414593 -0.0180712), wk = 0.0380952 k( 28) = ( 0.4285714 0.1414593 0.1175582), wk = 0.0380952 k( 29) = ( 0.4285714 0.1414593 -0.1537005), wk = 0.0380952 k( 30) = ( 0.4285714 0.2829186 -0.0361423), wk = 0.0380952 k( 31) = ( 0.4285714 0.2829186 0.0994870), wk = 0.0380952 k( 32) = ( 0.4285714 0.2829186 -0.1717717), 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: 53395 G-vectors FFT dimensions: ( 32, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 376, 52) NL pseudopotentials 0.68 Mb ( 188, 236) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1482) G-vector shells 0.01 Mb ( 1445) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 376, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.37 Mb ( 236, 2, 52) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 43.99548, renormalised to 44.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 28.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 2.2 total cpu time spent up to now is 12.0 secs total energy = -145.71835157 Ry Harris-Foulkes estimate = -145.92880355 Ry estimated scf accuracy < 0.33342978 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-04, avg # of iterations = 4.1 total cpu time spent up to now is 18.0 secs total energy = -145.70180863 Ry Harris-Foulkes estimate = -145.93787918 Ry estimated scf accuracy < 0.49563062 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-04, avg # of iterations = 3.6 total cpu time spent up to now is 23.5 secs total energy = -145.81293345 Ry Harris-Foulkes estimate = -145.86004938 Ry estimated scf accuracy < 0.12492103 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 3.8 total cpu time spent up to now is 28.5 secs total energy = -145.83551915 Ry Harris-Foulkes estimate = -145.84376785 Ry estimated scf accuracy < 0.02097032 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-05, avg # of iterations = 3.7 total cpu time spent up to now is 33.6 secs total energy = -145.83940476 Ry Harris-Foulkes estimate = -145.83984378 Ry estimated scf accuracy < 0.00109055 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.48E-06, avg # of iterations = 8.2 total cpu time spent up to now is 42.0 secs total energy = -145.83992579 Ry Harris-Foulkes estimate = -145.83996421 Ry estimated scf accuracy < 0.00010200 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 46.8 secs total energy = -145.83994448 Ry Harris-Foulkes estimate = -145.83994788 Ry estimated scf accuracy < 0.00000770 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 4.1 total cpu time spent up to now is 52.7 secs total energy = -145.83994722 Ry Harris-Foulkes estimate = -145.83994772 Ry estimated scf accuracy < 0.00000139 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 2.9 total cpu time spent up to now is 57.5 secs total energy = -145.83994749 Ry Harris-Foulkes estimate = -145.83994756 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 3.5 total cpu time spent up to now is 62.8 secs total energy = -145.83994754 Ry Harris-Foulkes estimate = -145.83994754 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-11, avg # of iterations = 2.6 total cpu time spent up to now is 67.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6665 PWs) bands (ev): -9.0614 -9.0614 -8.7686 -8.7686 -6.5218 -6.5218 -5.2599 -5.2599 -4.1452 -4.1452 -4.1007 -4.1007 0.1857 0.1857 0.5325 0.5325 1.4559 1.4559 1.6179 1.6179 1.6882 1.6882 2.4672 2.4672 2.6532 2.6532 3.6632 3.6632 4.0925 4.0925 5.1203 5.1203 5.4341 5.4341 5.4979 5.4979 5.5008 5.5008 5.6094 5.6094 5.9980 5.9980 6.0574 6.0574 7.1261 7.1261 7.5453 7.5453 9.3881 9.3882 9.4877 9.4878 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 0.1356 ( 6671 PWs) bands (ev): -9.0130 -9.0130 -8.8285 -8.8285 -6.5028 -6.5028 -5.2597 -5.2597 -4.1468 -4.1468 -4.0990 -4.0990 0.2787 0.2787 0.5417 0.5417 0.8027 0.8027 1.6599 1.6599 2.3415 2.3415 2.4822 2.4822 2.6250 2.6250 3.7884 3.7884 4.1396 4.1396 4.8088 4.8088 5.3321 5.3321 5.4612 5.4612 5.5901 5.5901 5.6455 5.6455 5.9492 5.9492 6.0171 6.0171 7.0604 7.0604 7.6237 7.6237 9.3724 9.3724 9.5149 9.5149 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 0.1415-0.0181 ( 6659 PWs) bands (ev): -8.9785 -8.9785 -8.7179 -8.7179 -6.4104 -6.4104 -5.4333 -5.4333 -4.4759 -4.4759 -4.3580 -4.3580 0.7477 0.7477 0.9131 0.9131 1.5430 1.5430 1.8400 1.8400 2.1284 2.1284 2.5166 2.5166 2.6743 2.6743 3.6397 3.6397 4.1055 4.1055 4.6427 4.6427 4.9940 4.9940 5.0788 5.0788 5.6378 5.6378 5.7156 5.7156 5.8185 5.8185 6.0848 6.0848 7.2725 7.2725 7.5617 7.5617 8.7527 8.7527 9.2290 9.2290 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 0.1415 0.1176 ( 6668 PWs) bands (ev): -8.9522 -8.9522 -8.7496 -8.7496 -6.4057 -6.4057 -5.4288 -5.4288 -4.5097 -4.5097 -4.3181 -4.3181 0.7496 0.7496 0.9626 0.9626 1.1816 1.1816 2.0437 2.0437 2.1922 2.1922 2.5164 2.5164 2.6631 2.6631 3.7691 3.7691 4.1461 4.1461 4.9228 4.9228 5.0121 5.0121 5.1226 5.1226 5.4209 5.4209 5.5933 5.5933 5.6384 5.6384 6.0280 6.0280 7.2345 7.2345 7.6225 7.6225 8.7321 8.7321 9.2692 9.2692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1415-0.1537 ( 6693 PWs) bands (ev): -8.9269 -8.9269 -8.7795 -8.7795 -6.3952 -6.3952 -5.4357 -5.4357 -4.4626 -4.4626 -4.3632 -4.3632 0.6914 0.6914 0.9170 0.9170 1.1623 1.1623 2.1135 2.1135 2.3748 2.3748 2.5278 2.5278 2.6491 2.6491 3.8818 3.8818 4.1616 4.1616 4.5087 4.5087 4.9852 4.9852 5.0752 5.0752 5.3965 5.3965 5.6367 5.6367 5.7987 5.7987 6.0137 6.0137 7.2500 7.2500 7.6388 7.6388 8.7135 8.7135 9.2066 9.2066 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 0.2829-0.0361 ( 6682 PWs) bands (ev): -8.8170 -8.8170 -8.6410 -8.6410 -6.1396 -6.1396 -5.8072 -5.8072 -4.9018 -4.9018 -4.7490 -4.7490 1.2149 1.2149 1.6534 1.6534 2.1361 2.1361 2.2536 2.2536 2.6047 2.6047 2.7066 2.7066 3.2191 3.2191 3.5230 3.5230 3.9338 3.9338 4.1319 4.1319 4.2223 4.2223 4.5559 4.5559 5.5496 5.5496 5.7486 5.7486 5.8856 5.8856 5.9553 5.9553 7.4121 7.4121 7.5764 7.5764 7.6305 7.6305 7.9574 7.9574 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 0.2829 0.0995 ( 6672 PWs) bands (ev): -8.8169 -8.8169 -8.6393 -8.6393 -6.1573 -6.1573 -5.8090 -5.8090 -4.9159 -4.9159 -4.7034 -4.7034 1.1731 1.1731 1.5514 1.5514 2.0801 2.0801 2.2452 2.2452 2.5892 2.5892 2.7102 2.7102 3.1723 3.1723 3.7509 3.7509 4.0842 4.0842 4.2520 4.2520 4.5376 4.5376 4.6281 4.6281 5.1405 5.1405 5.6431 5.6431 5.6623 5.6623 5.8965 5.8965 7.4218 7.4218 7.5920 7.5920 7.6952 7.6952 7.8991 7.8991 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 0.2829-0.1718 ( 6657 PWs) bands (ev): -8.7968 -8.7968 -8.6627 -8.6627 -6.1428 -6.1428 -5.8233 -5.8233 -4.8553 -4.8553 -4.7610 -4.7610 0.9991 0.9991 1.8898 1.8898 2.0016 2.0016 2.1719 2.1719 2.5960 2.5960 2.7016 2.7016 3.2417 3.2417 3.9219 3.9219 4.0762 4.0762 4.2009 4.2009 4.2919 4.2919 4.5686 4.5686 5.1494 5.1494 5.6867 5.6867 5.7554 5.7554 5.8383 5.8383 7.4332 7.4332 7.5240 7.5240 7.6223 7.6223 8.0684 8.0684 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 ( 6667 PWs) bands (ev): -8.9833 -8.9833 -8.7271 -8.7271 -6.4503 -6.4503 -5.2582 -5.2582 -4.0997 -4.0997 -4.0593 -4.0593 0.2957 0.2957 0.4897 0.4897 1.5786 1.5786 1.6065 1.6065 1.7895 1.7895 2.3229 2.3229 2.6526 2.6526 3.5581 3.5581 3.6103 3.6103 4.9336 4.9336 5.1318 5.1318 5.2005 5.2005 5.2620 5.2620 5.4515 5.4515 5.5147 5.5147 5.7008 5.7008 7.6851 7.6851 8.0714 8.0714 9.4515 9.4515 9.6673 9.6676 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 0.1356 ( 6664 PWs) bands (ev): -8.9460 -8.9460 -8.7720 -8.7720 -6.4383 -6.4383 -5.2580 -5.2580 -4.1013 -4.1013 -4.0576 -4.0576 0.3868 0.3868 0.4945 0.4945 0.9956 0.9956 1.7836 1.7836 2.2018 2.2018 2.2820 2.2820 2.6222 2.6222 3.6070 3.6070 3.6783 3.6783 4.8811 4.8811 4.9739 4.9739 5.2130 5.2130 5.2677 5.2677 5.4005 5.4005 5.5682 5.5682 5.7064 5.7064 7.5891 7.5891 8.2239 8.2239 9.4111 9.4111 9.7061 9.7061 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 0.1415-0.0181 ( 6667 PWs) bands (ev): -8.9044 -8.9044 -8.6753 -8.6753 -6.3411 -6.3411 -5.4059 -5.4059 -4.4314 -4.4314 -4.3242 -4.3242 0.8405 0.8405 0.9522 0.9522 1.6197 1.6197 1.8574 1.8574 2.0728 2.0728 2.3736 2.3736 2.6374 2.6374 3.6088 3.6088 3.7129 3.7129 4.2755 4.2755 4.8069 4.8069 5.0453 5.0453 5.1600 5.1600 5.4253 5.4253 5.5998 5.5998 5.7294 5.7294 7.8232 7.8232 8.0231 8.0231 9.0159 9.0159 9.2638 9.2652 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 0.1415 0.1176 ( 6661 PWs) bands (ev): -8.8841 -8.8841 -8.6991 -8.6991 -6.3390 -6.3390 -5.4018 -5.4018 -4.4580 -4.4580 -4.2944 -4.2944 0.8814 0.8814 0.9874 0.9874 1.3010 1.3010 1.9915 1.9915 2.1933 2.1933 2.3511 2.3511 2.5970 2.5970 3.6827 3.6827 3.7805 3.7805 4.2219 4.2219 4.8162 4.8162 4.9742 4.9742 5.3276 5.3276 5.4225 5.4225 5.5500 5.5500 5.6398 5.6398 7.7717 7.7717 8.1628 8.1628 8.9575 8.9575 9.2116 9.2119 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 0.1415-0.1537 ( 6669 PWs) bands (ev): -8.8657 -8.8657 -8.7205 -8.7205 -6.3319 -6.3319 -5.4072 -5.4072 -4.4216 -4.4216 -4.3288 -4.3288 0.8839 0.8839 0.9734 0.9734 1.2121 1.2121 2.0415 2.0415 2.3199 2.3199 2.3765 2.3765 2.5394 2.5394 3.7198 3.7198 3.7739 3.7739 4.2844 4.2844 4.7233 4.7233 5.0325 5.0325 5.1319 5.1319 5.4060 5.4060 5.5065 5.5065 5.7281 5.7281 7.7747 7.7747 8.1867 8.1867 8.9726 8.9726 9.3249 9.3249 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 0.2829-0.0361 ( 6677 PWs) bands (ev): -8.7532 -8.7532 -8.5935 -8.5935 -6.0748 -6.0748 -5.7490 -5.7490 -4.8547 -4.8547 -4.7170 -4.7170 1.3526 1.3526 1.6875 1.6875 2.1902 2.1902 2.2969 2.2969 2.4088 2.4088 2.5113 2.5113 2.9120 2.9120 3.4468 3.4468 3.6874 3.6874 3.9040 3.9040 4.3840 4.3840 4.5208 4.5208 5.1096 5.1096 5.3716 5.3716 5.5552 5.5552 5.6845 5.6845 7.6259 7.6259 7.8333 7.8333 7.9923 7.9923 8.1435 8.1435 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 0.2829 0.0995 ( 6674 PWs) bands (ev): -8.7531 -8.7531 -8.5922 -8.5922 -6.0879 -6.0879 -5.7486 -5.7486 -4.8688 -4.8688 -4.6833 -4.6833 1.3406 1.3406 1.6339 1.6339 2.1513 2.1513 2.2784 2.2784 2.4347 2.4347 2.5605 2.5605 2.8485 2.8485 3.3603 3.3603 3.8120 3.8120 4.0958 4.0958 4.3739 4.3739 4.5273 4.5273 5.1826 5.1826 5.3565 5.3565 5.4437 5.4437 5.6171 5.6171 7.6604 7.6604 7.8580 7.8580 8.0662 8.0662 8.1676 8.1676 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 0.2829-0.1718 ( 6670 PWs) bands (ev): -8.7384 -8.7384 -8.6091 -8.6091 -6.0777 -6.0777 -5.7601 -5.7601 -4.8198 -4.8198 -4.7289 -4.7289 1.2101 1.2101 1.9048 1.9048 2.0714 2.0714 2.1928 2.1928 2.4477 2.4477 2.4984 2.4984 2.9461 2.9461 3.4078 3.4078 3.8957 3.8957 4.0085 4.0085 4.3424 4.3424 4.5433 4.5433 4.9928 4.9928 5.4092 5.4092 5.4639 5.4639 5.6603 5.6603 7.6355 7.6355 7.8005 7.8005 8.1271 8.1271 8.2132 8.2132 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 ( 6651 PWs) bands (ev): -8.8049 -8.8049 -8.6412 -8.6412 -6.2267 -6.2267 -5.3044 -5.3044 -3.9933 -3.9933 -3.9647 -3.9647 0.4911 0.4911 0.5459 0.5459 1.4207 1.4207 1.5336 1.5336 2.1493 2.1493 2.1939 2.1939 2.4906 2.4906 3.2367 3.2367 3.2607 3.2607 4.3189 4.3189 4.4647 4.4647 4.6625 4.6625 4.7123 4.7123 4.7810 4.7810 5.2404 5.2404 5.3736 5.3736 8.5410 8.5410 8.7708 8.7708 9.5452 9.5452 9.6089 9.6089 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 0.1356 ( 6660 PWs) bands (ev): -8.7916 -8.7916 -8.6559 -8.6559 -6.2254 -6.2254 -5.3045 -5.3045 -3.9947 -3.9947 -3.9634 -3.9634 0.4304 0.4304 0.6784 0.6784 1.3861 1.3861 1.6003 1.6003 1.9867 1.9867 2.1571 2.1571 2.5032 2.5032 3.1691 3.1691 3.3079 3.3079 4.2744 4.2744 4.5075 4.5075 4.6956 4.6956 4.7818 4.7818 4.8459 4.8459 5.2767 5.2767 5.3511 5.3511 8.4940 8.4940 8.7691 8.7691 9.5125 9.5125 9.6196 9.6196 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 0.1415-0.0181 ( 6660 PWs) bands (ev): -8.7360 -8.7360 -8.5872 -8.5872 -6.1266 -6.1266 -5.3789 -5.3789 -4.3292 -4.3292 -4.2485 -4.2485 0.9814 0.9814 1.0876 1.0876 1.5386 1.5386 1.7388 1.7388 2.0755 2.0755 2.3146 2.3146 2.4187 2.4187 3.2907 3.2907 3.4586 3.4586 3.5547 3.5547 4.4200 4.4200 4.5925 4.5925 4.8471 4.8471 4.9548 4.9548 5.1683 5.1683 5.2483 5.2483 8.6395 8.6395 8.7724 8.7724 9.0588 9.0588 9.2188 9.2189 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 0.1415 0.1176 ( 6666 PWs) bands (ev): -8.7287 -8.7287 -8.5951 -8.5951 -6.1275 -6.1275 -5.3770 -5.3770 -4.3365 -4.3365 -4.2417 -4.2417 0.9360 0.9360 1.2457 1.2457 1.5786 1.5786 1.6167 1.6167 2.0778 2.0778 2.1962 2.1962 2.4930 2.4930 3.2856 3.2856 3.4225 3.4225 3.4663 3.4663 4.3654 4.3654 4.6801 4.6801 4.8700 4.8700 5.0340 5.0340 5.2289 5.2289 5.2789 5.2789 8.6373 8.6373 8.8027 8.8027 9.0738 9.0739 9.1622 9.1623 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 0.1415-0.1537 ( 6663 PWs) bands (ev): -8.7229 -8.7229 -8.6014 -8.6014 -6.1259 -6.1259 -5.3791 -5.3791 -4.3268 -4.3268 -4.2503 -4.2503 0.9667 0.9667 1.2721 1.2721 1.5336 1.5336 1.6884 1.6884 1.9226 1.9226 2.1944 2.1944 2.4712 2.4712 3.3081 3.3081 3.4459 3.4459 3.5623 3.5623 4.3958 4.3958 4.6421 4.6421 4.9113 4.9113 5.0160 5.0160 5.1721 5.1721 5.2665 5.2665 8.6330 8.6330 8.7913 8.7913 9.0459 9.0460 9.2368 9.2368 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 0.2829-0.0361 ( 6654 PWs) bands (ev): -8.6085 -8.6085 -8.4963 -8.4963 -5.8848 -5.8848 -5.6064 -5.6064 -4.7535 -4.7535 -4.6566 -4.6566 1.3912 1.3912 1.6284 1.6284 1.9139 1.9139 2.1016 2.1016 2.3843 2.3843 2.5606 2.5606 2.6801 2.6801 2.9194 2.9194 3.4519 3.4519 3.7176 3.7176 4.0608 4.0608 4.3649 4.3649 4.7299 4.7299 4.9444 4.9444 5.0640 5.0640 5.2668 5.2668 7.7649 7.7649 7.9669 7.9669 8.7828 8.7828 8.8547 8.8547 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 0.2829 0.0995 ( 6658 PWs) bands (ev): -8.6084 -8.6084 -8.4961 -8.4961 -5.8890 -5.8890 -5.6037 -5.6037 -4.7610 -4.7610 -4.6479 -4.6479 1.3861 1.3861 1.6548 1.6548 1.9570 1.9570 2.1792 2.1792 2.4069 2.4069 2.5653 2.5653 2.6860 2.6860 2.7243 2.7243 3.3427 3.3427 3.5229 3.5229 4.2004 4.2004 4.3658 4.3658 4.8246 4.8246 5.0605 5.0605 5.1429 5.1429 5.2652 5.2652 7.7549 7.7549 7.9878 7.9878 8.7850 8.7850 8.8455 8.8455 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 0.2829-0.1718 ( 6668 PWs) bands (ev): -8.6038 -8.6038 -8.5010 -8.5010 -5.8856 -5.8856 -5.6090 -5.6090 -4.7435 -4.7435 -4.6630 -4.6630 1.4539 1.4539 1.7330 1.7330 1.7727 1.7727 2.1698 2.1698 2.3319 2.3319 2.5467 2.5467 2.6960 2.6960 2.8665 2.8665 3.2904 3.2904 3.6368 3.6368 4.1111 4.1111 4.4071 4.4071 4.8243 4.8243 4.9825 4.9825 5.1378 5.1378 5.3241 5.3241 7.8091 7.8091 7.9347 7.9347 8.7992 8.7992 8.8578 8.8578 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 ( 6648 PWs) bands (ev): -8.6474 -8.6474 -8.5934 -8.5934 -5.8688 -5.8688 -5.5069 -5.5069 -3.9005 -3.9005 -3.8901 -3.8901 0.6742 0.6742 0.7311 0.7311 1.0542 1.0542 1.2841 1.2841 2.1857 2.1857 2.1911 2.1911 2.7657 2.7657 2.9816 2.9816 3.1660 3.1660 3.6139 3.6139 4.1368 4.1368 4.2326 4.2326 4.4025 4.4025 4.4548 4.4548 5.1273 5.1273 5.2234 5.2234 9.1268 9.1268 9.1968 9.1968 9.4162 9.4162 9.6341 9.6341 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 0.1356 ( 6650 PWs) bands (ev): -8.6472 -8.6472 -8.5935 -8.5935 -5.8692 -5.8692 -5.5065 -5.5065 -3.9011 -3.9011 -3.8896 -3.8896 0.6093 0.6093 0.8098 0.8098 1.1004 1.1004 1.2072 1.2072 2.0876 2.0876 2.2871 2.2871 2.7767 2.7767 3.0438 3.0438 3.1691 3.1691 3.6141 3.6141 4.1161 4.1161 4.2254 4.2254 4.3457 4.3457 4.4504 4.4504 5.1559 5.1559 5.2202 5.2202 9.1502 9.1502 9.2154 9.2154 9.4123 9.4123 9.5957 9.5957 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 0.1415-0.0181 ( 6666 PWs) bands (ev): -8.5877 -8.5877 -8.5377 -8.5377 -5.7947 -5.7947 -5.4923 -5.4923 -4.2324 -4.2324 -4.1986 -4.1986 1.0618 1.0618 1.1504 1.1504 1.3079 1.3079 1.6028 1.6028 2.0066 2.0066 2.0698 2.0698 2.6845 2.6845 3.0459 3.0459 3.1629 3.1629 3.3159 3.3159 4.0684 4.0684 4.1041 4.1041 4.6633 4.6633 4.7694 4.7694 5.0783 5.0783 5.1186 5.1186 8.8781 8.8781 9.0222 9.0222 9.3352 9.3353 9.4222 9.4224 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 0.1415 0.1176 ( 6658 PWs) bands (ev): -8.5876 -8.5876 -8.5378 -8.5378 -5.7948 -5.7948 -5.4920 -5.4920 -4.2287 -4.2287 -4.2021 -4.2021 0.9780 0.9780 1.1889 1.1889 1.3165 1.3165 1.5360 1.5360 2.1097 2.1097 2.2126 2.2126 2.6435 2.6435 2.9375 2.9375 3.1613 3.1613 3.2693 3.2693 4.1509 4.1509 4.1594 4.1594 4.6759 4.6759 4.7495 4.7495 5.0244 5.0244 5.0608 5.0608 9.0141 9.0141 9.1599 9.1599 9.3149 9.3151 9.3964 9.3970 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 0.1415-0.1537 ( 6660 PWs) bands (ev): -8.5876 -8.5876 -8.5378 -8.5378 -5.7949 -5.7949 -5.4920 -5.4920 -4.2327 -4.2327 -4.1984 -4.1984 0.9696 0.9696 1.2063 1.2063 1.3419 1.3419 1.4893 1.4893 2.1704 2.1704 2.2593 2.2593 2.4672 2.4672 3.0192 3.0192 3.1648 3.1648 3.3066 3.3066 4.0890 4.0890 4.1288 4.1288 4.6815 4.6815 4.7681 4.7681 5.0398 5.0398 5.0813 5.0813 8.8710 8.8710 9.0204 9.0204 9.3279 9.3279 9.4142 9.4143 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 0.2829-0.0361 ( 6672 PWs) bands (ev): -8.4809 -8.4809 -8.4405 -8.4405 -5.6340 -5.6340 -5.5112 -5.5112 -4.6758 -4.6758 -4.6376 -4.6376 1.0629 1.0629 1.2188 1.2188 1.8585 1.8585 1.9985 1.9985 2.5059 2.5059 2.6617 2.6617 2.7193 2.7193 2.7631 2.7631 3.1701 3.1701 3.3002 3.3002 4.0369 4.0369 4.2331 4.2331 4.4405 4.4405 4.6423 4.6423 5.0723 5.0723 5.1480 5.1480 7.8774 7.8774 7.9684 7.9684 9.0398 9.0398 9.2494 9.2498 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 0.2829 0.0995 ( 6685 PWs) bands (ev): -8.4809 -8.4809 -8.4406 -8.4406 -5.6339 -5.6339 -5.5107 -5.5107 -4.6724 -4.6724 -4.6409 -4.6409 0.9890 0.9890 1.1387 1.1387 1.9973 1.9973 2.1074 2.1074 2.5795 2.5795 2.6969 2.6969 2.7797 2.7797 2.8652 2.8652 2.9775 2.9775 3.0791 3.0791 4.1363 4.1363 4.2352 4.2352 4.4353 4.4353 4.6431 4.6431 5.0155 5.0155 5.0917 5.0917 7.8800 7.8800 7.9897 7.9897 9.0961 9.0961 9.2933 9.2933 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 0.2829-0.1718 ( 6687 PWs) bands (ev): -8.4809 -8.4809 -8.4405 -8.4405 -5.6334 -5.6334 -5.5113 -5.5113 -4.6767 -4.6767 -4.6367 -4.6367 0.9970 0.9970 1.1106 1.1106 2.0551 2.0551 2.2365 2.2365 2.4663 2.4663 2.6553 2.6553 2.6608 2.6608 2.8282 2.8282 3.0054 3.0054 3.1981 3.1981 4.0680 4.0680 4.2100 4.2100 4.5003 4.5003 4.7247 4.7247 4.9868 4.9868 5.0733 5.0733 7.9185 7.9185 7.9433 7.9433 9.0390 9.0390 9.2323 9.2323 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 6.4983 ev ! total energy = -145.83994754 Ry Harris-Foulkes estimate = -145.83994754 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.30118092 Ry hartree contribution = 19.39500297 Ry xc contribution = -43.69261892 Ry ewald contribution = -127.84351251 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZrS3.save init_run : 2.02s CPU 2.13s WALL ( 1 calls) electrons : 63.34s CPU 64.19s WALL ( 1 calls) Called by init_run: wfcinit : 1.81s CPU 1.88s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 54.22s CPU 54.96s WALL ( 12 calls) sum_band : 8.21s CPU 8.29s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 0.89s CPU 0.90s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.27s WALL ( 800 calls) cegterg : 49.82s CPU 50.38s WALL ( 384 calls) Called by sum_band: sum_band:bec : 2.46s CPU 2.45s WALL ( 384 calls) addusdens : 0.31s CPU 0.31s WALL ( 12 calls) Called by *egterg: h_psi : 31.68s CPU 32.13s WALL ( 1845 calls) s_psi : 2.96s CPU 2.98s WALL ( 1845 calls) g_psi : 0.06s CPU 0.09s WALL ( 1429 calls) cdiaghg : 11.06s CPU 11.14s WALL ( 1781 calls) cegterg:over : 1.89s CPU 1.86s WALL ( 1429 calls) cegterg:upda : 1.78s CPU 1.76s WALL ( 1429 calls) cegterg:last : 0.46s CPU 0.53s WALL ( 398 calls) cdiaghg:chol : 0.68s CPU 0.67s WALL ( 1781 calls) cdiaghg:inve : 0.45s CPU 0.41s WALL ( 1781 calls) cdiaghg:para : 0.65s CPU 0.66s WALL ( 3562 calls) Called by h_psi: h_psi:vloc : 24.90s CPU 25.25s WALL ( 1845 calls) h_psi:vnl : 6.66s CPU 6.75s WALL ( 1845 calls) add_vuspsi : 3.54s CPU 3.58s WALL ( 1845 calls) General routines calbec : 4.16s CPU 4.19s WALL ( 2229 calls) fft : 0.04s CPU 0.05s WALL ( 230 calls) fftw : 27.32s CPU 27.68s WALL ( 280188 calls) Parallel routines fft_scatter : 10.24s CPU 10.40s WALL ( 280418 calls) PWSCF : 1m 8.26s CPU 1m10.09s WALL This run was terminated on: 21:12:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=