Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 1 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 28 18 5 1312 638 104 Max 30 19 7 1319 654 108 Sum 1039 649 199 47331 23311 3791 bravais-lattice index = 14 lattice parameter (alat) = 6.8125 a.u. unit-cell volume = 487.0025 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 6.812462 celldm(2)= 1.000000 celldm(3)= 1.778641 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.778641 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.562227 ) 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1405568), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2811135), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1405568), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2811135), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1405568), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2811135), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1405568), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2811135), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1405568), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2811135), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1405568), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2811135), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1405568), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2811135), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1405568), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2811135), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1405568), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2811135), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1405568), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2811135), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1405568), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1405568), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1405568), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1405568), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1405568), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 47331 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 23311 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 168, 32) NL pseudopotentials 0.12 Mb ( 84, 94) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1312) G-vector shells 0.00 Mb ( 609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 168, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.09 Mb ( 94, 2, 32) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 23.99563, renormalised to 24.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 25.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 3.8 secs total energy = -80.63146163 Ry Harris-Foulkes estimate = -82.41017545 Ry estimated scf accuracy < 2.26757276 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-03, avg # of iterations = 4.5 total cpu time spent up to now is 6.1 secs total energy = -79.43172972 Ry Harris-Foulkes estimate = -84.05174563 Ry estimated scf accuracy < 14.34467617 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-03, avg # of iterations = 4.0 total cpu time spent up to now is 8.2 secs total energy = -81.85952394 Ry Harris-Foulkes estimate = -81.98225481 Ry estimated scf accuracy < 0.39215518 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 2.0 total cpu time spent up to now is 9.5 secs total energy = -81.88481586 Ry Harris-Foulkes estimate = -81.90231312 Ry estimated scf accuracy < 0.09900191 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 1.8 total cpu time spent up to now is 10.7 secs total energy = -81.86909739 Ry Harris-Foulkes estimate = -81.89043980 Ry estimated scf accuracy < 0.05139768 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 4.8 total cpu time spent up to now is 12.7 secs total energy = -81.88472893 Ry Harris-Foulkes estimate = -81.88550306 Ry estimated scf accuracy < 0.00540874 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 4.2 total cpu time spent up to now is 14.4 secs total energy = -81.88462589 Ry Harris-Foulkes estimate = -81.88524712 Ry estimated scf accuracy < 0.00296794 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 2.0 total cpu time spent up to now is 15.6 secs total energy = -81.88446222 Ry Harris-Foulkes estimate = -81.88479195 Ry estimated scf accuracy < 0.00096283 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 4.3 total cpu time spent up to now is 17.5 secs total energy = -81.88476258 Ry Harris-Foulkes estimate = -81.88479885 Ry estimated scf accuracy < 0.00016607 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-07, avg # of iterations = 1.7 total cpu time spent up to now is 18.7 secs total energy = -81.88473750 Ry Harris-Foulkes estimate = -81.88477089 Ry estimated scf accuracy < 0.00007120 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-07, avg # of iterations = 3.2 total cpu time spent up to now is 20.4 secs total energy = -81.88476175 Ry Harris-Foulkes estimate = -81.88476786 Ry estimated scf accuracy < 0.00002058 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-08, avg # of iterations = 1.4 total cpu time spent up to now is 21.5 secs total energy = -81.88476204 Ry Harris-Foulkes estimate = -81.88476323 Ry estimated scf accuracy < 0.00000467 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 3.5 total cpu time spent up to now is 23.2 secs total energy = -81.88476342 Ry Harris-Foulkes estimate = -81.88476344 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 25.2 secs total energy = -81.88476345 Ry Harris-Foulkes estimate = -81.88476348 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 26.2 secs total energy = -81.88476343 Ry Harris-Foulkes estimate = -81.88476345 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 27.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2937 PWs) bands (ev): -5.6867 -5.6867 -3.8530 -3.8530 -3.8310 -3.8310 4.6562 4.6562 4.9228 4.9228 5.0276 5.0276 5.0295 5.0295 5.1843 5.1843 5.1920 5.1920 7.7332 7.7332 7.7917 7.7917 9.4270 9.4270 10.4961 10.4961 10.5154 10.5154 11.2164 11.2164 12.4241 12.4242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1406 ( 2925 PWs) bands (ev): -5.5172 -5.5172 -4.4339 -4.4339 -3.4376 -3.4376 4.0862 4.0862 4.7136 4.7136 4.7192 4.7192 5.5424 5.5424 5.5560 5.5560 5.8277 5.8277 7.7539 7.7539 7.8232 7.8232 8.9250 8.9250 10.6751 10.6751 10.7033 10.7033 11.1105 11.1105 11.8574 11.8575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2811 ( 2896 PWs) bands (ev): -5.0719 -5.0719 -5.0377 -5.0377 -3.2970 -3.2970 3.8527 3.8527 4.5708 4.5708 4.5770 4.5770 5.7276 5.7276 5.7495 5.7495 6.5412 6.5412 7.7979 7.7979 7.8789 7.8789 8.3310 8.3310 10.8829 10.8829 10.9607 10.9607 11.0220 11.0220 11.3444 11.3444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2923 PWs) bands (ev): -5.5164 -5.5164 -3.8461 -3.8461 -3.7981 -3.7981 3.9288 3.9288 4.8921 4.8921 5.1243 5.1243 5.1897 5.1897 5.3794 5.3794 5.9751 5.9751 7.0461 7.0461 7.5336 7.5336 8.9635 8.9635 10.9254 10.9254 10.9423 10.9423 11.3246 11.3246 12.1889 12.1889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1406 ( 2921 PWs) bands (ev): -5.3611 -5.3611 -4.3447 -4.3447 -3.4764 -3.4764 3.8963 3.8963 4.8489 4.8489 4.8566 4.8566 4.9653 4.9653 5.8466 5.8466 6.5076 6.5076 7.1974 7.1974 7.2543 7.2543 8.5814 8.5814 11.0578 11.0578 11.0862 11.0862 11.2636 11.2636 12.0443 12.0443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2811 ( 2904 PWs) bands (ev): -4.9582 -4.9582 -4.8905 -4.8905 -3.3553 -3.3553 3.8654 3.8654 4.6402 4.6402 4.6973 4.6973 5.2088 5.2088 5.9792 5.9792 6.6695 6.6695 7.1447 7.1447 7.4881 7.4881 8.5545 8.5545 11.0513 11.0513 11.0887 11.0887 11.2245 11.2245 11.6137 11.6137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2919 PWs) bands (ev): -5.0664 -5.0664 -3.8802 -3.8802 -3.7074 -3.7074 3.5434 3.5434 4.5344 4.5344 5.3074 5.3074 5.4460 5.4460 5.7885 5.7885 5.8707 5.8707 6.9399 6.9399 7.3997 7.3997 8.1291 8.1291 11.2784 11.2784 11.6153 11.6153 11.7131 11.7131 11.8071 11.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1406 ( 2905 PWs) bands (ev): -4.9690 -4.9690 -4.1120 -4.1120 -3.5875 -3.5875 3.6540 3.6540 4.3524 4.3524 5.1853 5.1853 5.2293 5.2293 6.1346 6.1346 6.3728 6.3728 6.9576 6.9576 6.9877 6.9877 7.7478 7.7478 11.4775 11.4775 11.7060 11.7060 11.9627 11.9627 12.6080 12.6081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2811 ( 2908 PWs) bands (ev): -4.6857 -4.6857 -4.5017 -4.5017 -3.5041 -3.5041 3.9044 3.9044 4.3791 4.3791 4.7984 4.7984 5.0103 5.0103 5.7856 5.7856 6.5448 6.5448 6.9407 6.9407 7.4457 7.4457 8.4113 8.4113 11.1502 11.1502 11.3793 11.3793 11.8468 11.8468 12.4444 12.4444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2914 PWs) bands (ev): -4.5233 -4.5233 -3.9227 -3.9227 -3.6922 -3.6922 3.7076 3.7076 3.9085 3.9085 4.9447 4.9447 5.2896 5.2896 5.9221 5.9221 6.2526 6.2526 7.4966 7.4966 7.6200 7.6200 7.7399 7.7399 11.2354 11.2354 11.5123 11.5123 12.1753 12.1753 12.2558 12.2558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1406 ( 2908 PWs) bands (ev): -4.5292 -4.5292 -3.8833 -3.8833 -3.7124 -3.7124 3.3590 3.3590 3.9143 3.9143 5.5102 5.5102 5.5815 5.5815 5.9023 5.9023 6.0256 6.0256 6.7732 6.7732 7.6521 7.6521 7.8371 7.8371 11.7350 11.7350 11.8171 11.8171 12.2350 12.2350 12.4415 12.4415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2811 ( 2902 PWs) bands (ev): -4.4118 -4.4118 -4.0459 -4.0459 -3.6733 -3.6733 3.2559 3.2559 4.0646 4.0646 5.0844 5.0844 5.3839 5.3839 5.9673 5.9673 6.2076 6.2076 7.0536 7.0536 7.5662 7.5662 8.4155 8.4155 11.4678 11.4678 11.5617 11.5617 12.1442 12.1442 12.6866 12.6867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2922 PWs) bands (ev): -4.2222 -4.2222 -3.9556 -3.9556 -3.7390 -3.7390 3.5419 3.5419 4.1693 4.1693 4.4180 4.4180 5.2321 5.2321 5.9913 5.9913 6.4794 6.4794 7.6335 7.6335 7.7615 7.7615 7.9672 7.9672 11.0158 11.0159 11.7178 11.7180 12.0258 12.1136 12.1136 12.3243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1406 ( 2918 PWs) bands (ev): -4.2606 -4.2606 -3.8922 -3.8922 -3.7439 -3.7439 3.0635 3.0635 4.1752 4.1752 5.0741 5.0741 5.3738 5.3738 5.7966 5.7966 6.2476 6.2476 7.3973 7.3973 7.9826 7.9826 8.0202 8.0202 11.4623 11.4623 11.7647 11.7647 12.0112 12.0112 12.3639 12.3640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2811 ( 2904 PWs) bands (ev): -4.2897 -4.2897 -3.8276 -3.8276 -3.7593 -3.7593 2.7761 2.7761 4.2033 4.2033 5.4117 5.4117 5.6904 5.6904 5.8296 5.8296 5.9013 5.9013 6.9224 6.9224 8.0152 8.0152 8.4031 8.4031 11.6055 11.6055 11.7965 11.7965 12.2125 12.2125 12.2137 12.2137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2905 PWs) bands (ev): -5.2055 -5.2055 -3.8636 -3.8636 -3.7329 -3.7329 3.6108 3.6108 4.6633 4.6633 5.1591 5.1591 5.4484 5.4484 5.6137 5.6137 6.4460 6.4460 6.6918 6.6918 7.0116 7.0116 8.4921 8.4921 11.1318 11.1318 11.4230 11.4230 11.5039 11.5039 12.2879 12.2879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1406 ( 2917 PWs) bands (ev): -5.0683 -5.0683 -4.2172 -4.2172 -3.5382 -3.5382 3.7432 3.7432 4.6707 4.6707 4.9611 4.9611 5.1079 5.1079 5.8965 5.8965 6.1224 6.1224 7.1115 7.1115 7.2738 7.2738 8.3546 8.3546 11.3231 11.3231 11.3752 11.3752 11.6153 11.6153 11.9414 11.9414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2811 ( 2920 PWs) bands (ev): -4.7571 -4.7571 -4.6297 -4.6297 -3.4584 -3.4584 3.8909 3.8909 4.7410 4.7410 4.7789 4.7789 4.9519 4.9519 5.5375 5.5375 6.5676 6.5676 6.9815 6.9815 7.5777 7.5777 8.4190 8.4190 11.1197 11.1197 11.2550 11.2550 11.6396 11.6396 12.1821 12.1821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2921 PWs) bands (ev): -4.7034 -4.7034 -3.8881 -3.8881 -3.6958 -3.6958 3.6539 3.6539 4.2626 4.2626 4.8868 4.8868 5.4844 5.4844 5.8659 5.8659 6.1653 6.1653 7.0028 7.0028 7.2945 7.2945 7.9314 7.9314 11.2606 11.2606 11.9209 11.9209 11.9657 11.9657 12.4221 12.4221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1406 ( 2911 PWs) bands (ev): -4.6436 -4.6436 -3.9853 -3.9853 -3.6605 -3.6605 3.6803 3.6803 4.0859 4.0859 4.9377 4.9377 5.3190 5.3190 5.9953 5.9953 6.3683 6.3683 6.8163 6.8163 7.4182 7.4182 7.8944 7.8944 11.4769 11.4769 11.7595 11.7595 12.2742 12.2742 12.4215 12.4215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2811 ( 2898 PWs) bands (ev): -4.4650 -4.4650 -4.2200 -4.2200 -3.6160 -3.6160 3.8654 3.8654 4.0212 4.0212 4.7123 4.7123 5.1036 5.1036 5.6072 5.6072 6.6332 6.6332 7.2617 7.2617 7.5214 7.5214 8.2660 8.2660 11.2532 11.2532 11.5885 11.5885 12.0165 12.0165 12.2506 12.2506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2909 PWs) bands (ev): -4.2534 -4.2534 -3.9105 -3.9105 -3.7443 -3.7443 3.7179 3.7179 4.1058 4.1058 4.6607 4.6607 5.1079 5.1079 6.0365 6.0365 6.1324 6.1324 7.3670 7.3670 7.5863 7.5863 8.0306 8.0306 11.0541 11.0541 11.8929 11.8929 11.9515 11.9515 12.1687 12.1687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1406 ( 2895 PWs) bands (ev): -4.2840 -4.2840 -3.8522 -3.8522 -3.7521 -3.7521 3.2593 3.2593 4.1404 4.1404 4.9285 4.9285 5.2531 5.2531 6.1070 6.1070 6.2604 6.2604 6.9461 6.9461 7.8158 7.8158 8.0777 8.0777 11.1615 11.1615 11.7645 11.7645 11.9351 11.9351 12.5980 12.5980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2811 ( 2902 PWs) bands (ev): -4.2469 -4.2469 -3.8814 -3.8814 -3.7499 -3.7499 3.0304 3.0304 4.2639 4.2639 4.7799 4.7799 5.2130 5.2130 6.1678 6.1678 6.3921 6.3921 7.0639 7.0639 7.9495 7.9495 8.2522 8.2522 11.3804 11.3804 11.5186 11.5186 11.7954 11.7954 12.0925 12.0925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2884 PWs) bands (ev): -4.2786 -4.2786 -3.8670 -3.8670 -3.7541 -3.7541 4.0037 4.0037 4.1099 4.1099 4.7128 4.7128 4.9160 4.9160 6.0024 6.0024 6.2040 6.2040 6.7992 6.7992 7.4923 7.4923 8.0831 8.0831 10.9220 10.9220 11.8594 11.8594 12.1874 12.1874 12.8329 12.8331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1406 ( 2907 PWs) bands (ev): -4.2389 -4.2389 -3.9025 -3.9025 -3.7483 -3.7483 3.6696 3.6696 4.2860 4.2860 4.3726 4.3726 4.9623 4.9623 6.1852 6.1852 6.4663 6.4663 7.0259 7.0259 7.5859 7.5859 8.1243 8.1243 10.9639 10.9639 11.6300 11.6300 11.9683 11.9683 12.3985 12.3985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2811 ( 2914 PWs) bands (ev): -4.1878 -4.1878 -3.9490 -3.9490 -3.7428 -3.7428 3.4843 3.4843 4.1362 4.1362 4.3409 4.3409 4.9970 4.9970 6.1300 6.1300 6.7777 6.7777 7.4405 7.4405 7.5833 7.5833 8.1982 8.1982 11.0643 11.0643 11.2733 11.2733 11.8489 11.8489 11.9284 11.9284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2884 PWs) bands (ev): -4.0396 -4.0396 -3.8509 -3.8509 -3.8389 -3.8389 3.8957 3.8957 4.5034 4.5034 4.6269 4.6269 4.7299 4.7299 5.7416 5.7416 5.9605 5.9605 7.2709 7.2709 7.4582 7.4582 8.2200 8.2200 10.2387 10.2387 11.6441 11.6441 12.5283 12.5283 12.9274 12.9274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1406 ( 2899 PWs) bands (ev): -4.0372 -4.0372 -3.8447 -3.8447 -3.8301 -3.8301 3.5251 3.5251 4.1813 4.1813 4.6025 4.6025 4.8677 4.8677 6.1744 6.1744 6.4798 6.4798 7.1558 7.1558 7.5531 7.5531 8.2109 8.2109 10.4387 10.4387 11.4299 11.4299 11.9801 11.9801 12.4292 12.4292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2811 ( 2918 PWs) bands (ev): -4.0348 -4.0348 -3.8385 -3.8385 -3.8212 -3.8212 3.2701 3.2701 3.9706 3.9706 4.5767 4.5767 4.9099 4.9099 6.6738 6.6738 6.9167 6.9167 6.9635 6.9635 7.6806 7.6806 8.2063 8.2063 10.7860 10.7860 11.0620 11.0620 11.6848 11.6848 11.7586 11.7586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1406 ( 2921 PWs) bands (ev): -5.3536 -5.3536 -4.3596 -4.3596 -3.4696 -3.4696 3.8972 3.8972 4.8111 4.8111 4.8229 4.8229 5.1482 5.1482 5.6762 5.6762 6.5046 6.5046 6.7499 6.7499 7.7782 7.7782 8.9027 8.9027 10.9619 10.9619 11.0559 11.0559 11.2931 11.2931 11.3658 11.3658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1406 ( 2905 PWs) bands (ev): -4.9126 -4.9126 -4.2146 -4.2146 -3.5501 -3.5501 3.7436 3.7436 4.6553 4.6553 4.9160 4.9160 5.0308 5.0308 5.5263 5.5263 6.1492 6.1492 7.3784 7.3784 7.5078 7.5078 8.6655 8.6655 11.0601 11.0601 11.3217 11.3217 11.4019 11.4019 11.9219 11.9219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1406 ( 2908 PWs) bands (ev): -4.3964 -4.3964 -4.0838 -4.0838 -3.6640 -3.6640 3.5247 3.5247 4.2139 4.2139 4.5927 4.5927 5.2034 5.2034 5.8183 5.8183 6.4517 6.4517 7.6143 7.6143 7.6439 7.6439 8.2229 8.2229 11.2695 11.2695 11.4789 11.4789 11.7933 11.7933 12.3488 12.3488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1406 ( 2911 PWs) bands (ev): -4.5826 -4.5826 -4.0841 -4.0841 -3.6323 -3.6323 3.8001 3.8001 4.2995 4.2995 4.6034 4.6034 5.0822 5.0822 5.7110 5.7110 6.4020 6.4020 7.3457 7.3457 7.6056 7.6056 8.1458 8.1458 11.2171 11.2171 11.6917 11.6917 11.7238 11.7238 12.3471 12.3471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1406 ( 2895 PWs) bands (ev): -4.2061 -4.2061 -3.9490 -3.9490 -3.7431 -3.7431 3.3195 3.3195 4.3399 4.3399 4.7177 4.7177 4.9883 4.9883 5.9244 5.9244 6.3789 6.3789 7.5446 7.5446 7.7530 7.7530 8.0634 8.0634 11.1998 11.1998 11.6204 11.6204 11.8160 11.8160 12.3089 12.3089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7459 ev ! total energy = -81.88476344 Ry Harris-Foulkes estimate = -81.88476344 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.52242038 Ry hartree contribution = 14.42344490 Ry xc contribution = -29.71773106 Ry ewald contribution = -70.11289767 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Zr2SN2.save init_run : 0.85s CPU 0.90s WALL ( 1 calls) electrons : 24.70s CPU 25.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 0.70s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.86s CPU 21.45s WALL ( 16 calls) sum_band : 3.30s CPU 3.37s WALL ( 16 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 17 calls) v_h : 0.00s CPU 0.00s WALL ( 17 calls) v_xc : 0.03s CPU 0.04s WALL ( 17 calls) newd : 0.48s CPU 0.48s WALL ( 17 calls) mix_rho : 0.04s CPU 0.04s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 1155 calls) cegterg : 20.00s CPU 20.37s WALL ( 560 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.64s WALL ( 560 calls) addusdens : 0.32s CPU 0.33s WALL ( 16 calls) Called by *egterg: h_psi : 11.56s CPU 11.99s WALL ( 2263 calls) s_psi : 0.45s CPU 0.45s WALL ( 2263 calls) g_psi : 0.04s CPU 0.03s WALL ( 1668 calls) cdiaghg : 6.85s CPU 6.78s WALL ( 2228 calls) cegterg:over : 0.51s CPU 0.55s WALL ( 1668 calls) cegterg:upda : 0.43s CPU 0.43s WALL ( 1668 calls) cegterg:last : 0.16s CPU 0.18s WALL ( 561 calls) cdiaghg:chol : 0.40s CPU 0.37s WALL ( 2228 calls) cdiaghg:inve : 0.14s CPU 0.14s WALL ( 2228 calls) cdiaghg:para : 0.37s CPU 0.42s WALL ( 4456 calls) Called by h_psi: h_psi:vloc : 10.12s CPU 10.51s WALL ( 2263 calls) h_psi:vnl : 1.41s CPU 1.45s WALL ( 2263 calls) add_vuspsi : 0.64s CPU 0.68s WALL ( 2263 calls) General routines calbec : 1.04s CPU 1.02s WALL ( 2823 calls) fft : 0.10s CPU 0.09s WALL ( 511 calls) ffts : 0.02s CPU 0.01s WALL ( 132 calls) fftw : 11.16s CPU 11.66s WALL ( 233936 calls) interpolate : 0.04s CPU 0.04s WALL ( 132 calls) Parallel routines fft_scatter : 5.84s CPU 6.15s WALL ( 234579 calls) PWSCF : 27.63s CPU 29.16s WALL This run was terminated on: 20:54:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=