Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 32 9 2364 1020 151 Max 57 33 10 2369 1042 155 Sum 4057 2335 649 170271 74129 10969 bravais-lattice index = 14 lattice parameter (alat) = 13.5361 a.u. unit-cell volume = 1753.7386 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 46.0000 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)= 13.536092 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found (10 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 =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 170271 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 74129 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 268, 124) NL pseudopotentials 0.69 Mb ( 134, 336) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2365) G-vector shells 0.01 Mb ( 752) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.03 Mb ( 268, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.27 Mb ( 336, 2, 124) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 103.96110, renormalised to 104.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.2 total cpu time spent up to now is 21.5 secs total energy = -684.34590376 Ry Harris-Foulkes estimate = -688.80047606 Ry estimated scf accuracy < 5.72496297 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-03, avg # of iterations = 7.7 total cpu time spent up to now is 34.6 secs total energy = -681.38417417 Ry Harris-Foulkes estimate = -696.17012528 Ry estimated scf accuracy < 51.76621056 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-03, avg # of iterations = 5.3 total cpu time spent up to now is 45.2 secs total energy = -687.89384313 Ry Harris-Foulkes estimate = -688.10458128 Ry estimated scf accuracy < 0.70547495 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 2.6 total cpu time spent up to now is 52.1 secs total energy = -687.79601876 Ry Harris-Foulkes estimate = -687.93977201 Ry estimated scf accuracy < 0.32605661 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 4.0 total cpu time spent up to now is 60.4 secs total energy = -687.83515724 Ry Harris-Foulkes estimate = -687.84191978 Ry estimated scf accuracy < 0.02210257 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.13E-05, avg # of iterations = 7.5 total cpu time spent up to now is 74.4 secs total energy = -687.85731019 Ry Harris-Foulkes estimate = -687.85845210 Ry estimated scf accuracy < 0.00662152 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-06, avg # of iterations = 5.8 total cpu time spent up to now is 82.2 secs total energy = -687.85590805 Ry Harris-Foulkes estimate = -687.85744912 Ry estimated scf accuracy < 0.00424251 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 5.2 total cpu time spent up to now is 91.9 secs total energy = -687.85678973 Ry Harris-Foulkes estimate = -687.85680964 Ry estimated scf accuracy < 0.00017860 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 5.4 total cpu time spent up to now is 102.4 secs total energy = -687.85684180 Ry Harris-Foulkes estimate = -687.85686063 Ry estimated scf accuracy < 0.00004932 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-08, avg # of iterations = 4.5 total cpu time spent up to now is 111.2 secs total energy = -687.85683927 Ry Harris-Foulkes estimate = -687.85685342 Ry estimated scf accuracy < 0.00002584 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 3.6 total cpu time spent up to now is 119.4 secs total energy = -687.85684620 Ry Harris-Foulkes estimate = -687.85684940 Ry estimated scf accuracy < 0.00000886 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-09, avg # of iterations = 3.2 total cpu time spent up to now is 126.8 secs total energy = -687.85684744 Ry Harris-Foulkes estimate = -687.85684757 Ry estimated scf accuracy < 0.00000028 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 4.7 total cpu time spent up to now is 139.6 secs total energy = -687.85684797 Ry Harris-Foulkes estimate = -687.85684806 Ry estimated scf accuracy < 0.00000019 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 1.5 total cpu time spent up to now is 145.7 secs total energy = -687.85684796 Ry Harris-Foulkes estimate = -687.85684798 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-11, avg # of iterations = 3.4 total cpu time spent up to now is 155.8 secs total energy = -687.85684799 Ry Harris-Foulkes estimate = -687.85684800 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 1.1 total cpu time spent up to now is 161.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9257 PWs) bands (ev): -32.7151 -32.7151 -32.6670 -32.6670 -32.6666 -32.6666 -32.6666 -32.6666 -32.6666 -32.6666 -32.6513 -32.6513 -32.6513 -32.6513 -32.6513 -32.6513 -14.1017 -14.1017 -14.0803 -14.0803 -14.0803 -14.0803 -14.0705 -14.0705 -14.0693 -14.0693 -14.0513 -14.0513 -14.0513 -14.0513 -13.8305 -13.8305 -13.6981 -13.6981 -13.6970 -13.6970 -13.6970 -13.6970 -13.6786 -13.6786 -13.6495 -13.6495 -13.6449 -13.6449 -13.6449 -13.6449 -13.5935 -13.5935 -13.5752 -13.5752 -13.5752 -13.5752 -13.5016 -13.5016 -13.5016 -13.5016 -13.4775 -13.4775 -13.4775 -13.4775 -13.4464 -13.4464 -13.4464 -13.4464 -3.9554 -3.9554 -3.5799 -3.5799 -3.5798 -3.5798 -3.5798 -3.5798 1.9626 1.9626 3.0238 3.0238 3.0238 3.0238 3.0242 3.0242 5.2663 5.2663 5.2663 5.2663 5.2664 5.2664 5.3166 5.3166 6.2275 6.2275 6.2275 6.2275 6.9733 6.9733 6.9826 6.9826 6.9826 6.9826 7.3014 7.3014 7.3067 7.3067 7.3067 7.3067 7.6257 7.6257 8.8068 8.8068 8.9718 8.9718 8.9718 8.9718 10.0646 10.0646 10.0646 10.0646 10.4444 10.4444 10.4444 10.4444 10.4536 10.4536 11.2242 11.2298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 9258 PWs) bands (ev): -32.7082 -32.7082 -32.6738 -32.6738 -32.6647 -32.6647 -32.6644 -32.6644 -32.6644 -32.6644 -32.6535 -32.6535 -32.6535 -32.6535 -32.6535 -32.6535 -14.0798 -14.0798 -14.0638 -14.0638 -14.0608 -14.0608 -14.0552 -14.0552 -14.0402 -14.0402 -14.0397 -14.0397 -14.0335 -14.0335 -13.8572 -13.8572 -13.6987 -13.6987 -13.6930 -13.6930 -13.6885 -13.6885 -13.6833 -13.6833 -13.6607 -13.6607 -13.6554 -13.6554 -13.6315 -13.6315 -13.5951 -13.5951 -13.5798 -13.5798 -13.5745 -13.5745 -13.5245 -13.5245 -13.5183 -13.5183 -13.5012 -13.5012 -13.4900 -13.4900 -13.4791 -13.4791 -13.4527 -13.4527 -3.8959 -3.8959 -3.6088 -3.6088 -3.5765 -3.5765 -3.5764 -3.5764 1.9468 1.9468 2.7947 2.7947 2.9926 2.9926 2.9927 2.9927 5.5251 5.5251 5.5253 5.5253 5.5362 5.5362 5.7939 5.7939 6.2207 6.2207 6.2214 6.2214 6.8147 6.8147 6.8190 6.8190 7.0024 7.0024 7.1294 7.1294 7.3211 7.3211 7.3250 7.3250 7.6621 7.6621 8.6659 8.6659 9.1016 9.1016 9.1027 9.1027 9.9842 9.9842 9.9900 9.9900 10.1094 10.1094 10.2873 10.2873 10.2949 10.2949 10.8512 10.8512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9264 PWs) bands (ev): -32.6924 -32.6924 -32.6897 -32.6897 -32.6604 -32.6604 -32.6589 -32.6589 -32.6589 -32.6589 -32.6589 -32.6589 -32.6589 -32.6589 -32.6578 -32.6578 -14.0554 -14.0554 -14.0495 -14.0495 -14.0439 -14.0439 -14.0374 -14.0374 -14.0309 -14.0309 -14.0278 -14.0278 -13.9383 -13.9383 -13.9348 -13.9348 -13.7064 -13.7064 -13.6907 -13.6907 -13.6854 -13.6854 -13.6781 -13.6781 -13.6781 -13.6781 -13.6704 -13.6704 -13.5803 -13.5803 -13.5784 -13.5784 -13.5683 -13.5683 -13.5654 -13.5654 -13.5640 -13.5640 -13.5606 -13.5606 -13.5494 -13.5494 -13.5464 -13.5464 -13.4691 -13.4691 -13.4649 -13.4649 -3.8143 -3.8143 -3.6596 -3.6596 -3.5732 -3.5732 -3.5731 -3.5731 1.9357 1.9357 2.6052 2.6052 2.9642 2.9642 2.9642 2.9642 5.8312 5.8312 5.9350 5.9350 5.9363 5.9363 6.1781 6.1781 6.1811 6.1811 6.5146 6.5146 6.5316 6.5316 6.5333 6.5333 6.7626 6.7626 7.0255 7.0255 7.3489 7.3489 7.3533 7.3533 7.6317 7.6317 8.8259 8.8259 9.0247 9.0247 9.1916 9.1916 9.1947 9.1947 9.9217 9.9217 9.9322 9.9322 10.1859 10.1859 10.1932 10.1932 11.1698 11.1699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 9258 PWs) bands (ev): -32.7082 -32.7082 -32.6738 -32.6738 -32.6647 -32.6647 -32.6644 -32.6644 -32.6643 -32.6643 -32.6535 -32.6535 -32.6535 -32.6535 -32.6535 -32.6535 -14.0798 -14.0798 -14.0638 -14.0638 -14.0608 -14.0608 -14.0552 -14.0552 -14.0402 -14.0402 -14.0397 -14.0397 -14.0335 -14.0335 -13.8572 -13.8572 -13.6987 -13.6987 -13.6930 -13.6930 -13.6885 -13.6885 -13.6833 -13.6833 -13.6607 -13.6607 -13.6555 -13.6555 -13.6315 -13.6315 -13.5951 -13.5951 -13.5798 -13.5798 -13.5745 -13.5745 -13.5245 -13.5245 -13.5183 -13.5183 -13.5012 -13.5012 -13.4900 -13.4900 -13.4791 -13.4791 -13.4527 -13.4527 -3.8959 -3.8959 -3.6089 -3.6089 -3.5765 -3.5765 -3.5764 -3.5764 1.9468 1.9468 2.7947 2.7947 2.9925 2.9925 2.9927 2.9927 5.5251 5.5251 5.5252 5.5252 5.5362 5.5362 5.7939 5.7939 6.2207 6.2207 6.2214 6.2214 6.8147 6.8147 6.8190 6.8190 7.0024 7.0024 7.1294 7.1294 7.3211 7.3211 7.3250 7.3250 7.6621 7.6621 8.6659 8.6659 9.1015 9.1016 9.1027 9.1027 9.9842 9.9842 9.9900 9.9900 10.1094 10.1094 10.2873 10.2873 10.2949 10.2949 10.8512 10.8512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 9229 PWs) bands (ev): -32.7058 -32.7058 -32.6673 -32.6673 -32.6667 -32.6667 -32.6667 -32.6667 -32.6667 -32.6667 -32.6603 -32.6603 -32.6512 -32.6512 -32.6512 -32.6512 -14.0683 -14.0683 -14.0556 -14.0556 -14.0521 -14.0521 -14.0503 -14.0503 -14.0411 -14.0411 -14.0392 -14.0392 -14.0226 -14.0226 -13.8639 -13.8639 -13.6995 -13.6995 -13.6962 -13.6962 -13.6837 -13.6837 -13.6699 -13.6699 -13.6597 -13.6597 -13.6504 -13.6504 -13.6498 -13.6498 -13.6073 -13.6073 -13.5956 -13.5956 -13.5605 -13.5605 -13.5225 -13.5225 -13.5201 -13.5201 -13.4975 -13.4975 -13.4971 -13.4971 -13.4928 -13.4928 -13.4661 -13.4661 -3.8773 -3.8773 -3.6202 -3.6202 -3.5756 -3.5756 -3.5755 -3.5755 1.9852 1.9852 2.7817 2.7817 2.9581 2.9581 2.9583 2.9583 5.6272 5.6272 5.6618 5.6618 5.6618 5.6618 5.6741 5.6741 6.1776 6.1776 6.2918 6.2918 6.7855 6.7855 6.8703 6.8703 6.8737 6.8737 7.0968 7.0968 7.2948 7.2948 7.2966 7.2966 7.7463 7.7463 8.5867 8.5868 9.1862 9.1862 9.3006 9.3006 9.7777 9.7777 10.0406 10.0406 10.0424 10.0424 10.0796 10.0796 10.1203 10.1203 10.7687 10.7688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 9232 PWs) bands (ev): -32.6922 -32.6922 -32.6806 -32.6806 -32.6696 -32.6696 -32.6645 -32.6645 -32.6644 -32.6644 -32.6579 -32.6579 -32.6534 -32.6534 -32.6534 -32.6534 -14.0506 -14.0506 -14.0431 -14.0431 -14.0364 -14.0364 -14.0325 -14.0325 -14.0201 -14.0201 -13.9982 -13.9982 -13.9762 -13.9762 -13.9197 -13.9197 -13.7125 -13.7125 -13.6975 -13.6975 -13.6934 -13.6934 -13.6748 -13.6748 -13.6643 -13.6643 -13.6432 -13.6432 -13.6144 -13.6144 -13.6013 -13.6013 -13.5915 -13.5915 -13.5643 -13.5643 -13.5607 -13.5607 -13.5465 -13.5465 -13.5373 -13.5373 -13.5292 -13.5292 -13.4892 -13.4892 -13.4817 -13.4817 -3.7918 -3.7918 -3.6738 -3.6738 -3.5760 -3.5760 -3.5731 -3.5731 2.0547 2.0547 2.5021 2.5021 2.9560 2.9560 2.9742 2.9742 5.9021 5.9021 5.9231 5.9231 5.9934 5.9934 6.1869 6.1869 6.2884 6.2884 6.3291 6.3291 6.5276 6.5276 6.5528 6.5528 6.8049 6.8049 6.8658 6.8658 7.2560 7.2560 7.3192 7.3192 7.9271 7.9271 8.5427 8.5427 9.2791 9.2791 9.3735 9.3735 9.3773 9.3773 9.5912 9.5912 9.9111 9.9111 9.9922 9.9922 10.1699 10.1699 10.2692 10.2692 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 9255 PWs) bands (ev): -32.6978 -32.6978 -32.6751 -32.6751 -32.6748 -32.6748 -32.6599 -32.6599 -32.6591 -32.6591 -32.6588 -32.6588 -32.6581 -32.6581 -32.6524 -32.6524 -14.0601 -14.0601 -14.0501 -14.0501 -14.0436 -14.0436 -14.0329 -14.0329 -14.0232 -14.0232 -14.0085 -14.0085 -14.0002 -14.0002 -13.8985 -13.8985 -13.7141 -13.7141 -13.6977 -13.6977 -13.6816 -13.6816 -13.6807 -13.6807 -13.6726 -13.6726 -13.6379 -13.6379 -13.6238 -13.6238 -13.5933 -13.5933 -13.5769 -13.5769 -13.5638 -13.5638 -13.5579 -13.5579 -13.5483 -13.5483 -13.5409 -13.5409 -13.5055 -13.5055 -13.4935 -13.4935 -13.4681 -13.4681 -3.8230 -3.8230 -3.6500 -3.6500 -3.5766 -3.5766 -3.5740 -3.5740 1.9941 1.9941 2.5736 2.5736 2.9628 2.9628 2.9892 2.9892 5.7707 5.7707 5.7994 5.7994 6.0559 6.0559 6.0988 6.0988 6.1546 6.1546 6.3197 6.3197 6.4557 6.4557 6.7867 6.7867 6.8925 6.8925 6.9492 6.9492 7.2453 7.2453 7.3364 7.3364 7.8234 7.8234 8.5405 8.5405 9.1995 9.1995 9.3495 9.3495 9.5703 9.5703 9.6589 9.6589 9.9046 9.9046 10.0454 10.0454 10.2922 10.2922 10.3798 10.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9264 PWs) bands (ev): -32.6924 -32.6924 -32.6897 -32.6897 -32.6604 -32.6604 -32.6589 -32.6589 -32.6589 -32.6589 -32.6589 -32.6589 -32.6589 -32.6589 -32.6578 -32.6578 -14.0554 -14.0554 -14.0495 -14.0495 -14.0439 -14.0439 -14.0374 -14.0374 -14.0309 -14.0309 -14.0278 -14.0278 -13.9383 -13.9383 -13.9348 -13.9348 -13.7064 -13.7064 -13.6907 -13.6907 -13.6854 -13.6854 -13.6781 -13.6781 -13.6781 -13.6781 -13.6704 -13.6704 -13.5802 -13.5802 -13.5784 -13.5784 -13.5683 -13.5683 -13.5654 -13.5654 -13.5640 -13.5640 -13.5606 -13.5606 -13.5494 -13.5494 -13.5464 -13.5464 -13.4691 -13.4691 -13.4649 -13.4649 -3.8143 -3.8143 -3.6597 -3.6597 -3.5732 -3.5732 -3.5731 -3.5731 1.9357 1.9357 2.6052 2.6052 2.9642 2.9642 2.9642 2.9642 5.8312 5.8312 5.9350 5.9350 5.9363 5.9363 6.1780 6.1780 6.1810 6.1810 6.5146 6.5146 6.5317 6.5317 6.5333 6.5333 6.7626 6.7626 7.0255 7.0255 7.3489 7.3489 7.3533 7.3533 7.6317 7.6317 8.8259 8.8259 9.0247 9.0247 9.1916 9.1916 9.1947 9.1947 9.9217 9.9217 9.9322 9.9322 10.1859 10.1859 10.1932 10.1932 11.1702 11.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 9232 PWs) bands (ev): -32.6922 -32.6922 -32.6806 -32.6806 -32.6696 -32.6696 -32.6645 -32.6645 -32.6644 -32.6644 -32.6579 -32.6579 -32.6534 -32.6534 -32.6534 -32.6534 -14.0506 -14.0506 -14.0431 -14.0431 -14.0364 -14.0364 -14.0325 -14.0325 -14.0201 -14.0201 -13.9982 -13.9982 -13.9762 -13.9762 -13.9197 -13.9197 -13.7125 -13.7125 -13.6975 -13.6975 -13.6934 -13.6934 -13.6748 -13.6748 -13.6643 -13.6643 -13.6432 -13.6432 -13.6144 -13.6144 -13.6013 -13.6013 -13.5915 -13.5915 -13.5643 -13.5643 -13.5607 -13.5607 -13.5465 -13.5465 -13.5373 -13.5373 -13.5292 -13.5292 -13.4892 -13.4892 -13.4817 -13.4817 -3.7918 -3.7918 -3.6738 -3.6738 -3.5760 -3.5760 -3.5731 -3.5731 2.0547 2.0547 2.5021 2.5021 2.9560 2.9560 2.9742 2.9742 5.9021 5.9021 5.9231 5.9231 5.9934 5.9934 6.1869 6.1869 6.2884 6.2884 6.3291 6.3291 6.5276 6.5276 6.5528 6.5528 6.8049 6.8049 6.8658 6.8658 7.2560 7.2560 7.3192 7.3192 7.9271 7.9271 8.5427 8.5427 9.2791 9.2791 9.3735 9.3735 9.3773 9.3773 9.5912 9.5912 9.9111 9.9111 9.9922 9.9922 10.1699 10.1699 10.2692 10.2692 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9272 PWs) bands (ev): -32.6834 -32.6834 -32.6834 -32.6834 -32.6668 -32.6668 -32.6668 -32.6668 -32.6668 -32.6668 -32.6668 -32.6668 -32.6510 -32.6510 -32.6510 -32.6510 -14.0394 -14.0394 -14.0394 -14.0394 -14.0235 -14.0235 -14.0235 -14.0235 -14.0096 -14.0096 -14.0096 -14.0096 -13.9454 -13.9454 -13.9454 -13.9454 -13.6948 -13.6948 -13.6948 -13.6948 -13.6825 -13.6825 -13.6825 -13.6825 -13.6600 -13.6600 -13.6600 -13.6600 -13.6257 -13.6257 -13.6257 -13.6257 -13.5907 -13.5907 -13.5907 -13.5907 -13.5413 -13.5413 -13.5413 -13.5413 -13.5174 -13.5174 -13.5174 -13.5174 -13.5123 -13.5123 -13.5122 -13.5122 -3.7316 -3.7316 -3.7315 -3.7315 -3.5730 -3.5730 -3.5730 -3.5730 2.3013 2.3013 2.3013 2.3013 2.9479 2.9479 2.9479 2.9479 5.9891 5.9891 5.9892 5.9892 6.0791 6.0791 6.0792 6.0792 6.4430 6.4430 6.4430 6.4430 6.4850 6.4850 6.4851 6.4851 6.6248 6.6248 6.6249 6.6249 7.2991 7.2991 7.2991 7.2991 8.2901 8.2901 8.2901 8.2901 9.2829 9.2829 9.2830 9.2830 9.7811 9.7811 9.7811 9.7811 9.8726 9.8726 9.8726 9.8726 9.8985 9.8985 9.8985 9.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 9232 PWs) bands (ev): -32.6922 -32.6922 -32.6806 -32.6806 -32.6696 -32.6696 -32.6645 -32.6645 -32.6644 -32.6644 -32.6579 -32.6579 -32.6534 -32.6534 -32.6534 -32.6534 -14.0506 -14.0506 -14.0431 -14.0431 -14.0364 -14.0364 -14.0325 -14.0325 -14.0201 -14.0201 -13.9982 -13.9982 -13.9762 -13.9762 -13.9197 -13.9197 -13.7125 -13.7125 -13.6975 -13.6975 -13.6934 -13.6934 -13.6748 -13.6748 -13.6643 -13.6643 -13.6432 -13.6432 -13.6144 -13.6144 -13.6013 -13.6013 -13.5915 -13.5915 -13.5643 -13.5643 -13.5607 -13.5607 -13.5465 -13.5465 -13.5373 -13.5373 -13.5292 -13.5292 -13.4892 -13.4892 -13.4817 -13.4817 -3.7918 -3.7918 -3.6738 -3.6738 -3.5760 -3.5760 -3.5730 -3.5730 2.0547 2.0547 2.5021 2.5021 2.9559 2.9559 2.9742 2.9742 5.9021 5.9021 5.9231 5.9231 5.9934 5.9934 6.1869 6.1869 6.2884 6.2884 6.3291 6.3291 6.5276 6.5276 6.5528 6.5528 6.8049 6.8049 6.8658 6.8658 7.2560 7.2560 7.3192 7.3192 7.9271 7.9271 8.5427 8.5427 9.2791 9.2791 9.3735 9.3735 9.3773 9.3773 9.5912 9.5912 9.9111 9.9111 9.9922 9.9922 10.1699 10.1699 10.2692 10.2692 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 9255 PWs) bands (ev): -32.6978 -32.6978 -32.6751 -32.6751 -32.6748 -32.6748 -32.6599 -32.6599 -32.6591 -32.6591 -32.6588 -32.6588 -32.6581 -32.6581 -32.6524 -32.6524 -14.0601 -14.0601 -14.0501 -14.0501 -14.0436 -14.0436 -14.0329 -14.0329 -14.0232 -14.0232 -14.0085 -14.0085 -14.0002 -14.0002 -13.8985 -13.8985 -13.7141 -13.7141 -13.6977 -13.6977 -13.6816 -13.6816 -13.6807 -13.6807 -13.6726 -13.6726 -13.6379 -13.6379 -13.6238 -13.6238 -13.5933 -13.5933 -13.5769 -13.5769 -13.5638 -13.5638 -13.5579 -13.5579 -13.5483 -13.5483 -13.5409 -13.5409 -13.5055 -13.5055 -13.4935 -13.4935 -13.4681 -13.4681 -3.8230 -3.8230 -3.6500 -3.6500 -3.5766 -3.5766 -3.5740 -3.5740 1.9941 1.9941 2.5737 2.5737 2.9628 2.9628 2.9892 2.9892 5.7707 5.7707 5.7994 5.7994 6.0559 6.0559 6.0988 6.0988 6.1546 6.1546 6.3197 6.3197 6.4557 6.4557 6.7867 6.7867 6.8925 6.8925 6.9491 6.9491 7.2453 7.2453 7.3364 7.3364 7.8234 7.8234 8.5405 8.5405 9.1995 9.1995 9.3495 9.3495 9.5703 9.5703 9.6589 9.6589 9.9046 9.9046 10.0454 10.0454 10.2922 10.2922 10.3798 10.3799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 9224 PWs) bands (ev): -32.6799 -32.6799 -32.6798 -32.6798 -32.6769 -32.6769 -32.6768 -32.6768 -32.6559 -32.6559 -32.6559 -32.6559 -32.6554 -32.6554 -32.6554 -32.6554 -14.0454 -14.0454 -14.0395 -14.0395 -14.0321 -14.0321 -14.0300 -14.0300 -13.9764 -13.9764 -13.9742 -13.9742 -13.9738 -13.9738 -13.9637 -13.9637 -13.7177 -13.7177 -13.6995 -13.6995 -13.6959 -13.6959 -13.6947 -13.6947 -13.6280 -13.6280 -13.6251 -13.6251 -13.6178 -13.6178 -13.6050 -13.6050 -13.5892 -13.5892 -13.5827 -13.5827 -13.5784 -13.5784 -13.5756 -13.5756 -13.5164 -13.5164 -13.5139 -13.5139 -13.5067 -13.5067 -13.5021 -13.5021 -3.7275 -3.7275 -3.7275 -3.7275 -3.5753 -3.5753 -3.5752 -3.5752 2.2558 2.2558 2.2558 2.2558 2.9741 2.9741 2.9742 2.9742 6.0206 6.0206 6.0212 6.0212 6.2349 6.2349 6.2357 6.2357 6.3188 6.3188 6.3202 6.3202 6.4164 6.4164 6.4174 6.4174 6.7440 6.7440 6.7467 6.7467 7.2673 7.2673 7.2674 7.2674 8.3044 8.3044 8.3059 8.3059 9.2941 9.2941 9.2952 9.2952 9.5853 9.5853 9.5910 9.5910 9.6791 9.6791 9.6801 9.6801 10.1853 10.1853 10.1890 10.1890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4980 ev ! total energy = -687.85684799 Ry Harris-Foulkes estimate = -687.85684799 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -237.76197375 Ry hartree contribution = 151.07446349 Ry xc contribution = -122.97765514 Ry ewald contribution = -478.19168233 Ry smearing contrib. (-TS) = -0.00000026 Ry convergence has been achieved in 16 iterations Writing output data file Ca2HN.save init_run : 3.28s CPU 3.41s WALL ( 1 calls) electrons : 152.95s CPU 155.27s WALL ( 1 calls) Called by init_run: wfcinit : 2.84s CPU 2.90s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 134.30s CPU 135.53s WALL ( 16 calls) sum_band : 16.57s CPU 16.79s WALL ( 16 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 17 calls) v_h : 0.00s CPU 0.02s WALL ( 17 calls) v_xc : 0.21s CPU 0.19s WALL ( 17 calls) newd : 1.73s CPU 1.75s WALL ( 17 calls) mix_rho : 0.11s CPU 0.13s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.16s WALL ( 429 calls) cegterg : 131.84s CPU 132.90s WALL ( 208 calls) Called by sum_band: sum_band:bec : 2.24s CPU 2.17s WALL ( 208 calls) addusdens : 0.62s CPU 0.63s WALL ( 16 calls) Called by *egterg: h_psi : 72.61s CPU 73.58s WALL ( 1218 calls) s_psi : 7.18s CPU 7.10s WALL ( 1218 calls) g_psi : 0.07s CPU 0.08s WALL ( 997 calls) cdiaghg : 42.41s CPU 42.52s WALL ( 1205 calls) cegterg:over : 5.04s CPU 5.04s WALL ( 997 calls) cegterg:upda : 3.15s CPU 3.15s WALL ( 997 calls) cegterg:last : 1.44s CPU 1.39s WALL ( 228 calls) cdiaghg:chol : 1.71s CPU 1.76s WALL ( 1205 calls) cdiaghg:inve : 1.37s CPU 1.36s WALL ( 1205 calls) cdiaghg:para : 2.76s CPU 2.92s WALL ( 2410 calls) Called by h_psi: h_psi:vloc : 61.14s CPU 62.08s WALL ( 1218 calls) h_psi:vnl : 11.32s CPU 11.35s WALL ( 1218 calls) add_vuspsi : 5.76s CPU 5.83s WALL ( 1218 calls) General routines calbec : 7.38s CPU 7.37s WALL ( 1426 calls) fft : 0.42s CPU 0.50s WALL ( 511 calls) ffts : 0.06s CPU 0.05s WALL ( 132 calls) fftw : 68.68s CPU 69.73s WALL ( 348676 calls) interpolate : 0.15s CPU 0.18s WALL ( 132 calls) Parallel routines fft_scatter : 48.23s CPU 48.78s WALL ( 349319 calls) PWSCF : 2m41.72s CPU 2m48.95s WALL This run was terminated on: 4:30:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=