Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:27: 4 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 16 4 1609 1002 154 Max 22 17 5 1624 1022 173 Sum 769 583 163 58083 36521 5891 bravais-lattice index = 14 lattice parameter (alat) = 6.8597 a.u. unit-cell volume = 924.8758 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 6.859705 celldm(2)= 1.000000 celldm(3)= 3.308540 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 3.308540 ) 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 0.302248 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ni 10.00 58.69340 Ni( 1.00) Ga 13.00 69.72300 Ga( 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1007494), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1007494), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1007494), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1007494), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1007494), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1007494), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1007494), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1007494), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1007494), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1007494), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1007494), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1007494), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1007494), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1007494), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1007494), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 58083 G-vectors FFT dimensions: ( 36, 36, 120) Smooth grid: 36521 G-vectors FFT dimensions: ( 30, 30, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 266, 72) NL pseudopotentials 0.48 Mb ( 133, 238) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1611) G-vector shells 0.01 Mb ( 790) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 266, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.52 Mb ( 238, 2, 72) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 59.99420, renormalised to 60.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 41.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 8.7 secs total energy = -525.73110636 Ry Harris-Foulkes estimate = -526.69016951 Ry estimated scf accuracy < 1.14868646 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 5.9 total cpu time spent up to now is 15.6 secs total energy = -522.05307467 Ry Harris-Foulkes estimate = -534.79671498 Ry estimated scf accuracy < 118.17987380 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 6.2 total cpu time spent up to now is 23.3 secs total energy = -526.29854660 Ry Harris-Foulkes estimate = -526.89959746 Ry estimated scf accuracy < 2.72332642 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 2.7 total cpu time spent up to now is 27.4 secs total energy = -526.56301367 Ry Harris-Foulkes estimate = -526.58841986 Ry estimated scf accuracy < 0.26117316 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 1.3 total cpu time spent up to now is 30.7 secs total energy = -526.56228848 Ry Harris-Foulkes estimate = -526.57298477 Ry estimated scf accuracy < 0.09230091 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 2.8 total cpu time spent up to now is 34.3 secs total energy = -526.55908455 Ry Harris-Foulkes estimate = -526.56504408 Ry estimated scf accuracy < 0.04898669 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 3.2 total cpu time spent up to now is 38.1 secs total energy = -526.55891337 Ry Harris-Foulkes estimate = -526.56068865 Ry estimated scf accuracy < 0.01256514 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 4.6 total cpu time spent up to now is 42.5 secs total energy = -526.55924301 Ry Harris-Foulkes estimate = -526.55960922 Ry estimated scf accuracy < 0.00186685 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.0 total cpu time spent up to now is 47.0 secs total energy = -526.55937703 Ry Harris-Foulkes estimate = -526.55941026 Ry estimated scf accuracy < 0.00008088 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 3.7 total cpu time spent up to now is 51.6 secs total energy = -526.55940644 Ry Harris-Foulkes estimate = -526.55941448 Ry estimated scf accuracy < 0.00004150 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-08, avg # of iterations = 1.1 total cpu time spent up to now is 54.8 secs total energy = -526.55940760 Ry Harris-Foulkes estimate = -526.55940888 Ry estimated scf accuracy < 0.00000476 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-09, avg # of iterations = 2.9 total cpu time spent up to now is 58.7 secs total energy = -526.55940842 Ry Harris-Foulkes estimate = -526.55940846 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.2 total cpu time spent up to now is 63.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4577 PWs) bands (ev): -8.7829 -8.7829 -8.7714 -8.7714 -8.6972 -8.6972 -8.6972 -8.6972 -8.3534 -8.3534 -8.3424 -8.3424 -8.2345 -8.2345 -8.2323 -8.2323 -8.1806 -8.1806 -8.1805 -8.1805 -7.9643 -7.9643 -7.7460 -7.7460 -6.3116 -6.3116 -5.3194 -5.3194 0.1342 0.1342 1.8061 1.8061 3.2404 3.2404 4.1880 4.1880 4.2054 4.2054 4.4754 4.4754 4.5102 4.5102 4.5489 4.5489 4.5501 4.5501 5.6509 5.6509 6.1801 6.1801 6.2273 6.2273 6.4019 6.4019 6.4206 6.4206 6.4928 6.4928 8.0228 8.0228 8.2868 8.2868 8.3006 8.3006 8.4448 8.4448 11.3406 11.3406 11.3430 11.3430 11.4584 11.5726 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 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 0.1007 ( 4584 PWs) bands (ev): -8.7804 -8.7804 -8.7744 -8.7744 -8.6972 -8.6972 -8.6972 -8.6972 -8.3526 -8.3526 -8.3440 -8.3440 -8.2345 -8.2345 -8.2324 -8.2324 -8.1806 -8.1806 -8.1805 -8.1805 -7.9276 -7.9276 -7.7920 -7.7920 -6.2768 -6.2768 -5.3509 -5.3509 0.3247 0.3247 1.3401 1.3401 3.8710 3.8710 4.2079 4.2079 4.2190 4.2190 4.3933 4.3933 4.4624 4.4624 4.5743 4.5743 4.6245 4.6245 5.1003 5.1003 6.1918 6.1918 6.2273 6.2273 6.4180 6.4180 6.4781 6.4781 6.4913 6.4913 8.2187 8.2187 8.2855 8.2855 8.2994 8.2994 8.4073 8.4073 11.3415 11.3415 11.4010 11.4010 11.4924 11.4924 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 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 0.1443-0.0000 ( 4555 PWs) bands (ev): -8.8270 -8.8270 -8.7552 -8.7552 -8.7010 -8.7010 -8.6953 -8.6953 -8.4343 -8.4343 -8.3012 -8.3012 -8.2528 -8.2528 -8.2202 -8.2202 -8.1954 -8.1954 -8.1896 -8.1896 -7.7384 -7.7384 -7.5383 -7.5383 -6.1935 -6.1935 -5.2636 -5.2636 0.2485 0.2485 1.6683 1.6683 3.2367 3.2367 3.4701 3.4701 3.5819 3.5819 4.0727 4.0727 4.2703 4.2703 4.2981 4.2981 4.4541 4.4541 5.4432 5.4432 5.5608 5.5608 5.8680 5.8680 6.2824 6.2824 6.6411 6.6411 6.7148 6.7148 7.8831 7.8831 8.2246 8.2246 8.8677 8.8677 9.1660 9.1660 11.0179 11.0179 11.1970 11.1970 11.8687 11.8687 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 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 0.1443 0.1007 ( 4575 PWs) bands (ev): -8.8270 -8.8270 -8.7556 -8.7556 -8.7006 -8.7006 -8.6955 -8.6955 -8.4346 -8.4346 -8.3008 -8.3008 -8.2530 -8.2530 -8.2203 -8.2203 -8.1948 -8.1948 -8.1899 -8.1899 -7.7083 -7.7083 -7.5794 -7.5794 -6.1595 -6.1595 -5.2930 -5.2930 0.4080 0.4080 1.3399 1.3399 3.3640 3.3640 3.4521 3.4521 3.8828 3.8828 4.0880 4.0880 4.2180 4.2180 4.2428 4.2428 4.4737 4.4737 5.2441 5.2441 5.5125 5.5125 5.8682 5.8682 6.2843 6.2843 6.6673 6.6673 6.7704 6.7704 7.8309 7.8309 8.2248 8.2248 8.9744 8.9744 9.1482 9.1482 10.9976 10.9976 11.2483 11.2483 11.7065 11.7065 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 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 0.2887-0.0000 ( 4555 PWs) bands (ev): -8.8682 -8.8682 -8.7953 -8.7953 -8.7030 -8.7030 -8.6925 -8.6925 -8.4416 -8.4416 -8.3282 -8.3282 -8.2441 -8.2441 -8.2218 -8.2218 -8.2005 -8.2005 -8.1895 -8.1895 -7.2072 -7.2072 -7.0273 -7.0273 -5.8824 -5.8824 -5.1442 -5.1442 0.3479 0.3479 0.8549 0.8549 2.0657 2.0657 2.5958 2.5958 3.2673 3.2673 3.6431 3.6431 3.7911 3.7911 4.1223 4.1223 4.4548 4.4548 4.4722 4.4722 5.0749 5.0749 5.4495 5.4495 6.2127 6.2127 6.6624 6.6624 6.7542 6.7542 7.5108 7.5108 8.1534 8.1534 9.0992 9.0992 9.3012 9.3012 10.8319 10.8319 11.1577 11.1577 12.1901 12.1901 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 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 0.1007 ( 4541 PWs) bands (ev): -8.8682 -8.8682 -8.7952 -8.7952 -8.7027 -8.7027 -8.6927 -8.6927 -8.4419 -8.4419 -8.3278 -8.3278 -8.2442 -8.2442 -8.2217 -8.2217 -8.2004 -8.2004 -8.1895 -8.1895 -7.1817 -7.1817 -7.0630 -7.0630 -5.8528 -5.8528 -5.1668 -5.1668 0.3496 0.3496 0.9018 0.9018 2.0635 2.0635 2.4597 2.4597 3.4274 3.4274 3.6419 3.6419 3.7926 3.7926 3.8869 3.8869 4.4669 4.4669 4.5686 4.5686 5.1822 5.1822 5.4534 5.4534 6.2018 6.2018 6.6690 6.6690 6.7625 6.7625 7.4862 7.4862 8.1481 8.1481 9.0954 9.0954 9.2984 9.2984 10.5130 10.5130 11.4097 11.4097 12.2842 12.2842 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 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 0.4330-0.0000 ( 4564 PWs) bands (ev): -8.8896 -8.8896 -8.8518 -8.8518 -8.6982 -8.6982 -8.6917 -8.6917 -8.4106 -8.4106 -8.3537 -8.3537 -8.2386 -8.2386 -8.2293 -8.2293 -8.1927 -8.1927 -8.1833 -8.1833 -6.5448 -6.5448 -6.4034 -6.4034 -5.5266 -5.5266 -5.0978 -5.0978 -0.3767 -0.3767 -0.3499 -0.3499 1.8696 1.8696 2.1967 2.1967 2.9173 2.9173 3.2465 3.2465 3.3894 3.3894 3.7722 3.7722 4.2744 4.2744 4.5384 4.5384 4.6038 4.6038 5.1547 5.1547 6.1239 6.1239 6.5172 6.5172 6.6355 6.6355 7.4236 7.4236 8.1660 8.1660 8.6629 8.6629 8.9527 8.9527 10.1702 10.1702 10.8313 10.8313 11.5019 11.5019 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 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 0.4330 0.1007 ( 4564 PWs) bands (ev): -8.8897 -8.8897 -8.8517 -8.8517 -8.6981 -8.6981 -8.6918 -8.6918 -8.4107 -8.4107 -8.3535 -8.3535 -8.2387 -8.2387 -8.2293 -8.2293 -8.1927 -8.1927 -8.1833 -8.1833 -6.5278 -6.5278 -6.4267 -6.4267 -5.5098 -5.5098 -5.1082 -5.1082 -0.4831 -0.4831 -0.2343 -0.2343 1.7653 1.7653 2.4099 2.4099 2.8451 2.8451 3.2426 3.2426 3.3945 3.3945 3.7001 3.7001 4.0914 4.0914 4.5297 4.5297 4.8256 4.8256 5.1651 5.1651 6.1227 6.1227 6.5159 6.5159 6.6306 6.6306 7.4952 7.4952 8.1564 8.1564 8.7037 8.7037 8.8668 8.8668 9.8453 9.8453 11.0036 11.0036 11.7963 11.7963 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 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 0.0000 ( 4568 PWs) bands (ev): -8.8875 -8.8875 -8.8833 -8.8833 -8.6945 -8.6945 -8.6931 -8.6931 -8.3806 -8.3806 -8.3777 -8.3777 -8.2356 -8.2356 -8.2345 -8.2345 -8.1839 -8.1839 -8.1837 -8.1837 -6.1597 -6.1597 -6.0687 -6.0687 -5.3508 -5.3508 -5.1769 -5.1769 -0.9023 -0.9023 -0.8705 -0.8705 1.6935 1.6935 2.4002 2.4002 2.8862 2.8862 3.0971 3.0971 3.2378 3.2378 3.4488 3.4488 4.0214 4.0214 4.5708 4.5708 4.7024 4.7024 5.0521 5.0521 6.0657 6.0657 6.4393 6.4393 6.5765 6.5765 7.3729 7.3729 8.1815 8.1815 8.5857 8.5857 8.8077 8.8077 9.7236 9.7236 10.6195 10.6195 11.2484 11.2484 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 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 0.1007 ( 4558 PWs) bands (ev): -8.8874 -8.8874 -8.8834 -8.8834 -8.6941 -8.6941 -8.6935 -8.6935 -8.3799 -8.3799 -8.3784 -8.3784 -8.2354 -8.2354 -8.2347 -8.2347 -8.1840 -8.1840 -8.1835 -8.1835 -6.1528 -6.1528 -6.0774 -6.0774 -5.3468 -5.3468 -5.1788 -5.1788 -0.9585 -0.9585 -0.8092 -0.8092 1.6274 1.6274 2.4735 2.4735 2.9707 2.9707 3.0949 3.0949 3.2412 3.2412 3.4093 3.4093 3.9053 3.9053 4.5617 4.5617 4.7509 4.7509 5.0632 5.0632 6.0800 6.0800 6.4403 6.4403 6.5782 6.5782 7.4360 7.4360 8.1720 8.1720 8.5071 8.5071 8.6965 8.6965 9.6960 9.6960 10.6931 10.6931 11.4940 11.4940 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 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 = 0.1250 0.2165-0.0000 ( 4553 PWs) bands (ev): -8.8604 -8.8604 -8.7773 -8.7773 -8.7075 -8.7075 -8.6867 -8.6867 -8.4557 -8.4557 -8.3113 -8.3113 -8.2504 -8.2504 -8.2190 -8.2190 -8.1986 -8.1986 -8.1941 -8.1941 -7.3701 -7.3701 -7.1840 -7.1840 -5.9781 -5.9781 -5.1749 -5.1749 0.3788 0.3788 1.1959 1.1959 2.4467 2.4467 2.8579 2.8579 3.2389 3.2389 3.6554 3.6554 3.7130 3.7130 4.2496 4.2496 4.3739 4.3739 4.7452 4.7452 5.1893 5.1893 5.4484 5.4484 6.2974 6.2974 6.6824 6.6824 6.7818 6.7818 7.7426 7.7426 7.9163 7.9163 9.5798 9.5798 9.8507 9.8507 10.8037 10.8037 11.0584 11.0584 11.7753 11.7753 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 0.0310 0.0310 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 = 0.1250 0.2165 0.1007 ( 4563 PWs) bands (ev): -8.8605 -8.8605 -8.7774 -8.7774 -8.7073 -8.7073 -8.6868 -8.6868 -8.4559 -8.4559 -8.3109 -8.3109 -8.2506 -8.2506 -8.2190 -8.2190 -8.1985 -8.1985 -8.1942 -8.1942 -7.3435 -7.3435 -7.2212 -7.2212 -5.9465 -5.9465 -5.2001 -5.2001 0.4428 0.4428 1.1565 1.1565 2.4512 2.4512 2.6112 2.6112 3.5282 3.5282 3.5860 3.5860 3.8044 3.8044 4.0779 4.0779 4.4223 4.4223 4.8860 4.8860 5.1344 5.1344 5.4036 5.4036 6.3010 6.3010 6.6855 6.6855 6.7752 6.7752 7.7107 7.7107 7.9665 7.9665 9.5787 9.5787 9.8554 9.8554 10.7247 10.7247 11.1130 11.1130 11.4944 11.4944 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 0.2504 0.2504 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 = 0.1250 0.3608-0.0000 ( 4548 PWs) bands (ev): -8.8911 -8.8911 -8.8237 -8.8237 -8.7056 -8.7056 -8.6789 -8.6789 -8.4508 -8.4508 -8.3227 -8.3227 -8.2494 -8.2494 -8.2196 -8.2196 -8.1984 -8.1984 -8.1873 -8.1873 -6.7716 -6.7716 -6.6112 -6.6112 -5.6395 -5.6395 -5.0867 -5.0867 0.0421 0.0421 0.1590 0.1590 1.9301 1.9301 2.3976 2.3976 2.7739 2.7739 3.0448 3.0448 3.1941 3.1941 4.0207 4.0207 4.3602 4.3602 4.4039 4.4039 4.6225 4.6225 5.0280 5.0280 6.2769 6.2769 6.5702 6.5702 6.7212 6.7212 7.5385 7.5385 7.8647 7.8647 9.5332 9.5332 9.8634 9.8634 10.6869 10.6869 10.9655 10.9655 11.9933 11.9933 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 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 = 0.1250 0.3608 0.1007 ( 4544 PWs) bands (ev): -8.8911 -8.8911 -8.8236 -8.8236 -8.7056 -8.7056 -8.6789 -8.6789 -8.4509 -8.4509 -8.3225 -8.3225 -8.2495 -8.2495 -8.2196 -8.2196 -8.1984 -8.1984 -8.1873 -8.1873 -6.7504 -6.7504 -6.6407 -6.6407 -5.6162 -5.6162 -5.1024 -5.1024 -0.0575 -0.0575 0.2792 0.2792 1.9334 1.9334 2.4107 2.4107 2.7661 2.7661 2.9634 2.9634 3.2934 3.2934 3.8552 3.8552 4.2119 4.2119 4.5363 4.5363 4.7595 4.7595 5.0494 5.0494 6.2705 6.2705 6.5658 6.5658 6.7111 6.7111 7.5817 7.5817 7.8707 7.8707 9.5613 9.5613 9.8106 9.8106 10.3946 10.3946 11.1897 11.1897 12.0222 12.0223 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 0.9998 0.9998 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 = 0.1250 0.5052-0.0000 ( 4561 PWs) bands (ev): -8.9071 -8.9071 -8.8563 -8.8563 -8.7026 -8.7026 -8.6761 -8.6761 -8.4376 -8.4376 -8.3306 -8.3306 -8.2503 -8.2503 -8.2211 -8.2211 -8.1945 -8.1945 -8.1795 -8.1795 -6.1899 -6.1899 -6.0878 -6.0878 -5.3696 -5.3696 -5.1298 -5.1298 -0.7068 -0.7068 -0.6819 -0.6819 1.7974 1.7974 2.3242 2.3242 2.6035 2.6035 2.6929 2.6929 2.9708 2.9708 3.5702 3.5702 4.0666 4.0666 4.4731 4.4731 4.5804 4.5804 4.7337 4.7337 6.2517 6.2517 6.4572 6.4572 6.6099 6.6099 7.4789 7.4789 7.8974 7.8974 9.3118 9.3118 9.6756 9.6756 10.0590 10.0590 10.4712 10.4712 11.5647 11.5647 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 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 = 0.1250 0.5052 0.1007 ( 4564 PWs) bands (ev): -8.9072 -8.9072 -8.8563 -8.8563 -8.7026 -8.7026 -8.6761 -8.6761 -8.4376 -8.4376 -8.3306 -8.3306 -8.2504 -8.2504 -8.2211 -8.2211 -8.1945 -8.1945 -8.1795 -8.1795 -6.1807 -6.1807 -6.0997 -6.0997 -5.3633 -5.3633 -5.1331 -5.1331 -0.7731 -0.7731 -0.6104 -0.6104 1.7470 1.7470 2.3402 2.3402 2.5718 2.5718 2.7627 2.7627 3.0000 3.0000 3.6327 3.6327 3.9743 3.9743 4.4813 4.4813 4.5109 4.5109 4.7642 4.7642 6.2639 6.2639 6.4569 6.4569 6.6130 6.6130 7.5180 7.5180 7.8573 7.8573 9.3559 9.3559 9.5024 9.5024 10.0326 10.0326 10.6984 10.6984 11.9375 11.9375 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 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 0.4330-0.0000 ( 4559 PWs) bands (ev): -8.9142 -8.9142 -8.8420 -8.8420 -8.7051 -8.7051 -8.6618 -8.6618 -8.4705 -8.4705 -8.3067 -8.3067 -8.2623 -8.2623 -8.2149 -8.2149 -8.1978 -8.1978 -8.1819 -8.1819 -6.2184 -6.2184 -6.1064 -6.1064 -5.3824 -5.3824 -5.0907 -5.0907 -0.4600 -0.4600 -0.4482 -0.4482 1.7169 1.7169 2.0326 2.0326 2.4210 2.4210 2.5559 2.5559 2.8245 2.8245 3.6263 3.6263 3.9906 3.9906 4.3718 4.3718 4.4347 4.4347 4.6542 4.6542 6.3310 6.3310 6.4725 6.4725 6.6595 6.6595 7.5836 7.5836 7.6206 7.6206 10.0247 10.0247 10.2973 10.2973 10.3450 10.3450 11.1545 11.1545 12.0669 12.0669 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 0.9997 0.9997 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1007 ( 4562 PWs) bands (ev): -8.9142 -8.9142 -8.8420 -8.8420 -8.7051 -8.7051 -8.6618 -8.6618 -8.4706 -8.4706 -8.3067 -8.3067 -8.2624 -8.2624 -8.2149 -8.2149 -8.1978 -8.1978 -8.1819 -8.1819 -6.2066 -6.2066 -6.1220 -6.1220 -5.3733 -5.3733 -5.0957 -5.0957 -0.5437 -0.5437 -0.3596 -0.3596 1.7796 1.7796 1.9319 1.9319 2.3367 2.3367 2.5428 2.5428 3.0421 3.0421 3.6466 3.6466 4.0170 4.0170 4.0991 4.0991 4.5658 4.5658 4.6424 4.6424 6.3251 6.3251 6.4747 6.4747 6.6726 6.6726 7.5598 7.5598 7.6284 7.6284 9.9807 9.9807 10.4727 10.4727 10.5538 10.5538 11.0073 11.0073 11.9018 11.9018 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 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4555 PWs) bands (ev): -8.9230 -8.9230 -8.8485 -8.8485 -8.7042 -8.7042 -8.6546 -8.6546 -8.4775 -8.4775 -8.3005 -8.3005 -8.2687 -8.2687 -8.2140 -8.2140 -8.1971 -8.1971 -8.1786 -8.1786 -5.9010 -5.9010 -5.8526 -5.8526 -5.2594 -5.2594 -5.1730 -5.1730 -0.7148 -0.7148 -0.6941 -0.6941 1.3817 1.3817 1.6472 1.6472 2.4333 2.4333 2.7030 2.7030 3.0880 3.0880 3.1815 3.1815 3.6074 3.6074 4.3961 4.3961 4.4139 4.4139 4.5299 4.5299 6.3353 6.3353 6.4561 6.4561 6.6171 6.6171 7.5610 7.5610 7.6354 7.6354 9.9343 9.9343 10.1278 10.1278 10.1919 10.1919 11.1734 11.1734 12.4512 12.4512 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 0.9883 0.9883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1007 ( 4569 PWs) bands (ev): -8.9230 -8.9230 -8.8485 -8.8485 -8.7042 -8.7042 -8.6546 -8.6546 -8.4775 -8.4775 -8.3005 -8.3005 -8.2687 -8.2687 -8.2140 -8.2140 -8.1971 -8.1971 -8.1787 -8.1787 -5.8989 -5.8989 -5.8550 -5.8550 -5.2601 -5.2601 -5.1720 -5.1720 -0.7399 -0.7399 -0.6649 -0.6649 1.4295 1.4295 1.5736 1.5736 2.3880 2.3880 2.6530 2.6530 3.0379 3.0379 3.4202 3.4202 3.7621 3.7621 4.2120 4.2120 4.3924 4.3924 4.4874 4.4874 6.3388 6.3388 6.4578 6.4578 6.6273 6.6273 7.5120 7.5120 7.5917 7.5917 10.0334 10.0334 10.2680 10.2680 10.4818 10.4818 10.8763 10.8763 12.2984 12.2984 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1007 ( 4575 PWs) bands (ev): -8.8270 -8.8270 -8.7557 -8.7557 -8.7005 -8.7005 -8.6956 -8.6956 -8.4345 -8.4345 -8.3010 -8.3010 -8.2529 -8.2529 -8.2202 -8.2202 -8.1949 -8.1949 -8.1899 -8.1899 -7.7084 -7.7084 -7.5793 -7.5793 -6.1594 -6.1594 -5.2931 -5.2931 0.4077 0.4077 1.3439 1.3439 3.3288 3.3288 3.4388 3.4388 3.8778 3.8778 4.1278 4.1278 4.1751 4.1751 4.3375 4.3375 4.4985 4.4985 5.1866 5.1866 5.4918 5.4918 5.8650 5.8650 6.2903 6.2903 6.6622 6.6622 6.7460 6.7460 7.8953 7.8953 8.2259 8.2259 8.9855 8.9855 9.1160 9.1160 10.9500 10.9500 11.2541 11.2541 11.7694 11.7694 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 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 0.2887-0.1007 ( 4541 PWs) bands (ev): -8.8681 -8.8681 -8.7953 -8.7953 -8.7026 -8.7026 -8.6928 -8.6928 -8.4417 -8.4417 -8.3280 -8.3280 -8.2441 -8.2441 -8.2218 -8.2218 -8.2004 -8.2004 -8.1895 -8.1895 -7.1819 -7.1819 -7.0628 -7.0628 -5.8523 -5.8523 -5.1674 -5.1674 0.3375 0.3375 0.9340 0.9340 2.1578 2.1578 2.2580 2.2580 3.5592 3.5592 3.6663 3.6663 3.7602 3.7602 3.8648 3.8648 4.4825 4.4825 4.7457 4.7457 4.9443 4.9443 5.4450 5.4450 6.2093 6.2093 6.6573 6.6573 6.7503 6.7503 7.5663 7.5663 8.1535 8.1535 8.9939 8.9939 9.3781 9.3781 10.6109 10.6109 11.3044 11.3044 12.0176 12.0176 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1007 ( 4564 PWs) bands (ev): -8.8896 -8.8896 -8.8518 -8.8518 -8.6980 -8.6980 -8.6919 -8.6919 -8.4106 -8.4106 -8.3537 -8.3537 -8.2386 -8.2386 -8.2294 -8.2294 -8.1928 -8.1928 -8.1833 -8.1833 -6.5273 -6.5273 -6.4275 -6.4275 -5.5085 -5.5085 -5.1092 -5.1092 -0.4936 -0.4936 -0.2233 -0.2233 1.8626 1.8626 2.1862 2.1862 3.0845 3.0845 3.2519 3.2519 3.3833 3.3833 3.4965 3.4965 4.1522 4.1522 4.5403 4.5403 4.8846 4.8846 5.1567 5.1567 6.1121 6.1121 6.5182 6.5182 6.6348 6.6348 7.4617 7.4617 8.1600 8.1600 8.5332 8.5332 8.9654 8.9654 10.0819 10.0819 10.8932 10.8932 11.5988 11.5988 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 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 =-0.1250 0.3608-0.1007 ( 4544 PWs) bands (ev): -8.8911 -8.8911 -8.8237 -8.8237 -8.7055 -8.7055 -8.6789 -8.6789 -8.4508 -8.4508 -8.3226 -8.3226 -8.2494 -8.2494 -8.2197 -8.2197 -8.1984 -8.1984 -8.1873 -8.1873 -6.7503 -6.7503 -6.6410 -6.6410 -5.6156 -5.6156 -5.1029 -5.1029 -0.0659 -0.0659 0.2907 0.2907 2.1026 2.1026 2.1185 2.1185 2.9089 2.9089 2.9492 2.9492 3.3640 3.3640 3.7063 3.7063 4.2796 4.2796 4.5802 4.5802 4.7568 4.7568 5.0119 5.0119 6.2690 6.2690 6.5656 6.5656 6.7106 6.7106 7.5730 7.5730 7.8863 7.8863 9.3970 9.3970 9.9321 9.9321 10.6005 10.6005 11.1469 11.1469 11.8411 11.8411 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1007 ( 4564 PWs) bands (ev): -8.9072 -8.9072 -8.8563 -8.8563 -8.7026 -8.7026 -8.6761 -8.6761 -8.4376 -8.4376 -8.3306 -8.3306 -8.2503 -8.2503 -8.2211 -8.2211 -8.1945 -8.1945 -8.1795 -8.1795 -6.1803 -6.1803 -6.1003 -6.1003 -5.3627 -5.3627 -5.1334 -5.1334 -0.7789 -0.7789 -0.6048 -0.6048 1.7629 1.7629 2.3148 2.3148 2.5641 2.5641 2.7225 2.7225 3.1985 3.1985 3.4177 3.4177 3.9779 3.9779 4.4699 4.4699 4.5975 4.5975 4.7852 4.7852 6.2483 6.2483 6.4595 6.4595 6.6187 6.6187 7.4752 7.4752 7.8798 7.8798 9.1744 9.1744 9.6163 9.6163 10.1899 10.1899 10.7070 10.7070 11.7636 11.7636 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 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 7.6958 ev ! total energy = -526.55940845 Ry Harris-Foulkes estimate = -526.55940845 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -295.72234492 Ry hartree contribution = 199.46452429 Ry xc contribution = -149.26985932 Ry ewald contribution = -281.03163738 Ry smearing contrib. (-TS) = -0.00009113 Ry convergence has been achieved in 13 iterations Writing output data file Ga2NiS4.save init_run : 1.48s CPU 1.59s WALL ( 1 calls) electrons : 57.61s CPU 58.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 1.24s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 47.58s CPU 48.38s WALL ( 13 calls) sum_band : 8.42s CPU 8.50s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.04s WALL ( 14 calls) newd : 1.59s CPU 1.62s WALL ( 14 calls) mix_rho : 0.02s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 675 calls) cegterg : 44.65s CPU 45.25s WALL ( 325 calls) Called by sum_band: sum_band:bec : 2.54s CPU 2.54s WALL ( 325 calls) addusdens : 0.85s CPU 0.86s WALL ( 13 calls) Called by *egterg: h_psi : 24.81s CPU 25.27s WALL ( 1499 calls) s_psi : 2.96s CPU 3.01s WALL ( 1499 calls) g_psi : 0.06s CPU 0.06s WALL ( 1149 calls) cdiaghg : 13.22s CPU 13.32s WALL ( 1474 calls) cegterg:over : 1.58s CPU 1.63s WALL ( 1149 calls) cegterg:upda : 1.37s CPU 1.35s WALL ( 1149 calls) cegterg:last : 0.52s CPU 0.49s WALL ( 331 calls) cdiaghg:chol : 0.88s CPU 0.78s WALL ( 1474 calls) cdiaghg:inve : 0.48s CPU 0.51s WALL ( 1474 calls) cdiaghg:para : 0.90s CPU 0.89s WALL ( 2948 calls) Called by h_psi: h_psi:vloc : 18.50s CPU 18.97s WALL ( 1499 calls) h_psi:vnl : 6.23s CPU 6.22s WALL ( 1499 calls) add_vuspsi : 3.52s CPU 3.48s WALL ( 1499 calls) General routines calbec : 3.70s CPU 3.77s WALL ( 1824 calls) fft : 0.12s CPU 0.10s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 20.51s CPU 21.13s WALL ( 288904 calls) interpolate : 0.06s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 7.75s CPU 7.94s WALL ( 289430 calls) PWSCF : 1m 3.19s CPU 1m 6.10s WALL This run was terminated on: 18:28:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=