Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:58 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 50 32 8 3156 1602 234 Max 51 33 9 3161 1621 249 Sum 1813 1159 313 113649 57969 8739 bravais-lattice index = 14 lattice parameter (alat) = 6.3878 a.u. unit-cell volume = 409.8940 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 646.0000 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)= 6.387841 celldm(2)= 1.000000 celldm(3)= 1.815845 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 1.815845 ) 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 0.550708 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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) Li 3.00 6.94100 Li( 1.00) V 13.00 50.94150 V( 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 0.1376770), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2753539), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1376770), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2753539), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1376770), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2753539), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1376770), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2753539), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1376770), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2753539), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1376770), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2753539), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1376770), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2753539), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1376770), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2753539), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1376770), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2753539), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1376770), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2753539), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1376770), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1376770), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1376770), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1376770), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1376770), 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: 113649 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 57969 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 420, 36) NL pseudopotentials 0.37 Mb ( 210, 116) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3158) G-vector shells 0.01 Mb ( 1507) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 420, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.13 Mb ( 116, 2, 36) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 27.99442, renormalised to 28.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 60.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.7 secs total energy = -202.47791459 Ry Harris-Foulkes estimate = -202.61570888 Ry estimated scf accuracy < 0.18510946 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 3.6 total cpu time spent up to now is 15.7 secs total energy = -201.81085278 Ry Harris-Foulkes estimate = -203.06780946 Ry estimated scf accuracy < 8.25697389 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 3.7 total cpu time spent up to now is 20.1 secs total energy = -202.58314568 Ry Harris-Foulkes estimate = -202.59765344 Ry estimated scf accuracy < 0.09193018 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 1.7 total cpu time spent up to now is 23.3 secs total energy = -202.58623332 Ry Harris-Foulkes estimate = -202.58941379 Ry estimated scf accuracy < 0.01988372 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-05, avg # of iterations = 2.0 total cpu time spent up to now is 26.5 secs total energy = -202.58689528 Ry Harris-Foulkes estimate = -202.58753202 Ry estimated scf accuracy < 0.00385738 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 2.7 total cpu time spent up to now is 29.9 secs total energy = -202.58717538 Ry Harris-Foulkes estimate = -202.58723390 Ry estimated scf accuracy < 0.00038828 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 3.6 total cpu time spent up to now is 33.7 secs total energy = -202.58723612 Ry Harris-Foulkes estimate = -202.58724589 Ry estimated scf accuracy < 0.00005474 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 2.5 total cpu time spent up to now is 37.0 secs total energy = -202.58724099 Ry Harris-Foulkes estimate = -202.58724170 Ry estimated scf accuracy < 0.00000266 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-09, avg # of iterations = 3.6 total cpu time spent up to now is 41.1 secs total energy = -202.58724189 Ry Harris-Foulkes estimate = -202.58724209 Ry estimated scf accuracy < 0.00000115 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-09, avg # of iterations = 1.7 total cpu time spent up to now is 44.2 secs total energy = -202.58724193 Ry Harris-Foulkes estimate = -202.58724196 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 47.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7279 PWs) bands (ev): -55.7741 -55.7741 -37.0148 -37.0148 -30.1509 -30.1509 -29.3658 -29.3658 -29.2553 -29.2553 -5.5246 -5.5246 -4.2407 -4.2407 2.6876 2.6876 5.8100 5.8100 5.8339 5.8339 7.2203 7.2203 8.2182 8.2182 8.2900 8.2900 8.7856 8.7856 8.7965 8.7965 8.8435 8.8435 11.3571 11.3571 11.3783 11.3783 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1377 ( 7231 PWs) bands (ev): -55.7741 -55.7741 -37.0148 -37.0148 -30.1509 -30.1509 -29.3657 -29.3657 -29.2552 -29.2552 -5.4373 -5.4373 -4.3878 -4.3878 3.1153 3.1153 5.8190 5.8190 5.8427 5.8427 6.3043 6.3043 8.1813 8.1813 8.2543 8.2543 8.7872 8.7872 8.7874 8.7874 9.2067 9.2067 11.4287 11.4287 11.4514 11.4514 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 0.7321 0.7321 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2754 ( 7274 PWs) bands (ev): -55.7741 -55.7741 -37.0148 -37.0148 -30.1509 -30.1509 -29.3658 -29.3658 -29.2552 -29.2552 -5.3212 -5.3212 -4.5612 -4.5612 3.7925 3.7925 5.3200 5.3200 5.8281 5.8281 5.8516 5.8516 8.1473 8.1473 8.2204 8.2204 8.7769 8.7769 8.7775 8.7775 9.3939 9.3939 11.5022 11.5022 11.5264 11.5264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 7240 PWs) bands (ev): -55.7731 -55.7731 -37.0141 -37.0141 -30.1553 -30.1553 -29.3729 -29.3729 -29.2555 -29.2555 -5.3472 -5.3472 -4.1550 -4.1550 2.8903 2.8903 5.2917 5.2917 5.8538 5.8538 6.9900 6.9900 7.4160 7.4160 7.6639 7.6639 8.7232 8.7232 9.2470 9.2470 9.2735 9.2735 10.9210 10.9210 11.2963 11.2963 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 0.1239 0.1239 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1377 ( 7239 PWs) bands (ev): -55.7731 -55.7731 -37.0141 -37.0141 -30.1553 -30.1553 -29.3729 -29.3729 -29.2555 -29.2555 -5.2590 -5.2590 -4.2977 -4.2977 3.3030 3.3030 5.1807 5.1807 5.8862 5.8862 6.6468 6.6468 7.0303 7.0303 7.5651 7.5651 8.8454 8.8454 9.2620 9.2620 9.5091 9.5091 10.8703 10.8703 11.4489 11.4489 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 0.0450 0.0450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2754 ( 7244 PWs) bands (ev): -55.7731 -55.7731 -37.0141 -37.0141 -30.1553 -30.1553 -29.3729 -29.3729 -29.2554 -29.2554 -5.1430 -5.1430 -4.4642 -4.4642 3.9821 3.9821 4.7534 4.7534 5.8645 5.8645 6.2088 6.2088 6.9029 6.9029 7.6162 7.6162 8.8548 8.8548 9.2785 9.2785 9.7592 9.7592 10.9412 10.9412 11.3417 11.3417 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 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7258 PWs) bands (ev): -55.7708 -55.7708 -37.0126 -37.0126 -30.1661 -30.1661 -29.3902 -29.3902 -29.2556 -29.2556 -4.8640 -4.8640 -3.9416 -3.9416 3.4471 3.4471 4.4611 4.4611 5.2042 5.2042 5.8873 5.8873 6.9304 6.9304 7.0218 7.0218 8.4944 8.4944 9.5375 9.5375 9.6334 9.6334 11.0349 11.0349 11.3484 11.3484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1377 ( 7246 PWs) bands (ev): -55.7708 -55.7708 -37.0126 -37.0126 -30.1661 -30.1661 -29.3902 -29.3902 -29.2556 -29.2556 -4.7691 -4.7691 -4.0775 -4.0775 3.7750 3.7750 4.4708 4.4708 5.2415 5.2415 5.9226 5.9226 6.3206 6.3206 6.9410 6.9410 8.6277 8.6277 9.5716 9.5716 9.6309 9.6309 11.0743 11.0743 11.3817 11.3817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2754 ( 7228 PWs) bands (ev): -55.7708 -55.7708 -37.0126 -37.0126 -30.1661 -30.1661 -29.3902 -29.3902 -29.2555 -29.2555 -4.6657 -4.6657 -4.2086 -4.2086 4.0251 4.0251 4.3706 4.3706 5.1964 5.1964 5.8457 5.8457 6.2701 6.2701 7.0770 7.0770 8.5581 8.5581 9.6320 9.6320 9.9266 9.9266 10.7288 10.7288 11.1279 11.1279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 7236 PWs) bands (ev): -55.7685 -55.7685 -37.0110 -37.0110 -30.1773 -30.1773 -29.4075 -29.4075 -29.2553 -29.2553 -4.2453 -4.2453 -3.7432 -3.7432 3.4211 3.4211 4.1194 4.1194 4.2864 4.2864 5.8276 5.8276 5.9427 5.9427 6.6657 6.6657 8.3446 8.3446 9.6190 9.6190 9.9592 9.9592 11.4529 11.4529 11.5201 11.5201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1377 ( 7232 PWs) bands (ev): -55.7685 -55.7685 -37.0111 -37.0111 -30.1773 -30.1773 -29.4075 -29.4075 -29.2552 -29.2552 -4.1374 -4.1374 -3.8699 -3.8699 3.4008 3.4008 3.9206 3.9206 4.9404 4.9404 5.4796 5.4796 5.7937 5.7937 6.7177 6.7177 8.3791 8.3791 9.6494 9.6494 9.8679 9.8679 11.3711 11.3711 11.7940 11.7940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2754 ( 7248 PWs) bands (ev): -55.7685 -55.7685 -37.0111 -37.0111 -30.1773 -30.1773 -29.4075 -29.4075 -29.2552 -29.2552 -4.1179 -4.1179 -3.8857 -3.8857 3.2012 3.2012 3.7689 3.7689 5.0288 5.0288 5.6889 5.6889 6.1229 6.1229 6.9059 6.9059 8.1712 8.1712 9.6673 9.6673 9.9795 9.9795 11.0902 11.0902 11.3660 11.3660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7224 PWs) bands (ev): -55.7675 -55.7675 -37.0104 -37.0104 -30.1820 -30.1820 -29.4146 -29.4146 -29.2550 -29.2550 -3.8224 -3.8224 -3.7753 -3.7753 2.8762 2.8762 3.8812 3.8812 4.9831 4.9831 5.1664 5.1664 5.7708 5.7708 6.5749 6.5749 8.2957 8.2957 9.6577 9.6577 10.0843 10.0843 11.4583 11.4583 11.5938 11.5938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1377 ( 7252 PWs) bands (ev): -55.7675 -55.7675 -37.0104 -37.0104 -30.1820 -30.1820 -29.4146 -29.4146 -29.2550 -29.2550 -3.8798 -3.8798 -3.7094 -3.7094 2.7609 2.7609 3.6985 3.6985 4.9072 4.9072 5.6710 5.6710 5.7840 5.7840 6.7424 6.7424 8.1696 8.1696 9.6555 9.6555 10.0673 10.0673 11.3324 11.3324 11.6979 11.6979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2754 ( 7248 PWs) bands (ev): -55.7675 -55.7675 -37.0104 -37.0104 -30.1820 -30.1820 -29.4146 -29.4146 -29.2550 -29.2550 -3.9087 -3.9087 -3.6718 -3.6718 2.6559 2.6559 3.5592 3.5592 4.9505 4.9505 5.5943 5.5943 6.3141 6.3141 6.8931 6.8931 7.9528 7.9528 9.6526 9.6526 10.0466 10.0466 11.0955 11.0955 11.9033 11.9033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 7239 PWs) bands (ev): -55.7715 -55.7715 -37.0130 -37.0130 -30.1629 -30.1629 -29.3851 -29.3851 -29.2557 -29.2557 -5.0161 -5.0161 -4.0043 -4.0043 3.2737 3.2737 4.7241 4.7241 5.6739 5.6739 5.9730 5.9730 6.7200 6.7200 7.3190 7.3190 8.7699 8.7699 9.3405 9.3405 9.6356 9.6356 10.9029 10.9029 11.1456 11.1456 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1377 ( 7243 PWs) bands (ev): -55.7715 -55.7715 -37.0130 -37.0130 -30.1629 -30.1629 -29.3851 -29.3851 -29.2556 -29.2556 -4.9321 -4.9321 -4.1294 -4.1294 3.5919 3.5919 4.6827 4.6827 5.5608 5.5608 6.0099 6.0099 6.6800 6.6800 6.9333 6.9333 8.8997 8.8997 9.3041 9.3041 9.8276 9.8276 10.9306 10.9306 10.9897 10.9897 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2754 ( 7230 PWs) bands (ev): -55.7715 -55.7715 -37.0130 -37.0130 -30.1629 -30.1629 -29.3851 -29.3851 -29.2556 -29.2556 -4.8133 -4.8133 -4.2881 -4.2881 4.2419 4.2419 4.2979 4.2979 5.5310 5.5310 6.0616 6.0616 6.3514 6.3514 6.7935 6.7935 8.9937 8.9937 9.3143 9.3143 10.0146 10.0146 10.7941 10.7941 10.9266 10.9266 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 7241 PWs) bands (ev): -55.7692 -55.7692 -37.0115 -37.0115 -30.1738 -30.1738 -29.4023 -29.4023 -29.2557 -29.2557 -4.4592 -4.4592 -3.7881 -3.7881 3.8898 3.8898 4.1151 4.1151 4.4362 4.4362 5.6238 5.6238 6.0717 6.0717 6.5644 6.5644 8.7770 8.7770 9.5131 9.5131 9.9015 9.9015 10.7407 10.7407 11.5830 11.5830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1377 ( 7236 PWs) bands (ev): -55.7692 -55.7692 -37.0115 -37.0115 -30.1738 -30.1738 -29.4023 -29.4023 -29.2557 -29.2557 -4.3698 -4.3698 -3.9019 -3.9019 3.8170 3.8170 4.2108 4.2108 4.7135 4.7135 5.5549 5.5549 6.1207 6.1207 6.2305 6.2305 8.9305 8.9305 9.3331 9.3331 9.9163 9.9163 10.8765 10.8765 11.5303 11.5303 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2754 ( 7228 PWs) bands (ev): -55.7692 -55.7692 -37.0115 -37.0115 -30.1738 -30.1738 -29.4023 -29.4023 -29.2556 -29.2556 -4.2789 -4.2789 -4.0056 -4.0056 3.7025 3.7025 4.0566 4.0566 5.0485 5.0485 5.6524 5.6524 6.1522 6.1522 6.2536 6.2536 8.7856 8.7856 9.4200 9.4200 9.9806 9.9806 10.7569 10.7569 11.2312 11.2312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 7229 PWs) bands (ev): -55.7675 -55.7675 -37.0104 -37.0104 -30.1817 -30.1817 -29.4144 -29.4144 -29.2555 -29.2555 -3.9211 -3.9211 -3.6852 -3.6852 3.1750 3.1750 3.9852 3.9852 4.7180 4.7180 5.3307 5.3307 5.7639 5.7639 5.8120 5.8120 8.8159 8.8159 9.6259 9.6259 9.9987 9.9987 10.9472 10.9472 11.4305 11.4305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1377 ( 7235 PWs) bands (ev): -55.7675 -55.7675 -37.0104 -37.0104 -30.1817 -30.1817 -29.4144 -29.4144 -29.2555 -29.2555 -3.8287 -3.8287 -3.7803 -3.7803 3.1124 3.1124 3.7981 3.7981 5.0612 5.0612 5.3421 5.3421 5.6067 5.6067 5.9973 5.9973 8.7659 8.7659 9.5754 9.5754 9.9517 9.9517 10.9417 10.9417 11.7697 11.7697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2754 ( 7242 PWs) bands (ev): -55.7675 -55.7675 -37.0104 -37.0104 -30.1817 -30.1817 -29.4144 -29.4144 -29.2555 -29.2555 -3.8855 -3.8855 -3.7148 -3.7148 2.9648 2.9648 3.6492 3.6492 4.9876 4.9876 5.4549 5.4549 6.0721 6.0721 6.1530 6.1530 8.4947 8.4947 9.6334 9.6334 9.9462 9.9462 10.8563 10.8563 11.8010 11.8010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7230 PWs) bands (ev): -55.7675 -55.7675 -37.0104 -37.0104 -30.1815 -30.1815 -29.4143 -29.4143 -29.2560 -29.2560 -3.9720 -3.9720 -3.6427 -3.6427 3.7440 3.7440 3.9888 3.9888 4.5836 4.5836 4.9745 4.9745 5.2756 5.2756 5.9340 5.9340 9.1760 9.1760 9.6718 9.6718 9.8758 9.8758 10.4583 10.4583 11.3740 11.3740 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 0.9631 0.9631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1377 ( 7216 PWs) bands (ev): -55.7675 -55.7675 -37.0104 -37.0104 -30.1814 -30.1814 -29.4143 -29.4143 -29.2560 -29.2560 -3.9268 -3.9268 -3.6904 -3.6904 3.6190 3.6190 3.7613 3.7613 4.8983 4.8983 5.0781 5.0781 5.3453 5.3453 5.9469 5.9469 9.1260 9.1260 9.4814 9.4814 9.8833 9.8833 10.5771 10.5771 11.5814 11.5814 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2754 ( 7262 PWs) bands (ev): -55.7675 -55.7675 -37.0104 -37.0104 -30.1814 -30.1814 -29.4143 -29.4143 -29.2560 -29.2560 -3.8381 -3.8381 -3.7815 -3.7815 3.5153 3.5153 3.6343 3.6343 4.8760 4.8760 5.3415 5.3415 5.6082 5.6082 5.8287 5.8287 9.1701 9.1701 9.2151 9.2151 9.8872 9.8872 10.7499 10.7499 11.6699 11.6699 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 0.9759 0.9759 0.5971 0.5971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 7210 PWs) bands (ev): -55.7668 -55.7668 -37.0100 -37.0100 -30.1846 -30.1846 -29.4192 -29.4192 -29.2562 -29.2562 -3.6883 -3.6883 -3.6347 -3.6347 3.4806 3.4806 4.0558 4.0558 4.5107 4.5107 4.9747 4.9747 5.2739 5.2739 5.3310 5.3310 9.3666 9.3666 9.7361 9.7361 9.8408 9.8408 10.5593 10.5593 10.9077 10.9077 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 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 0.1377 ( 7211 PWs) bands (ev): -55.7668 -55.7668 -37.0100 -37.0100 -30.1846 -30.1846 -29.4192 -29.4192 -29.2562 -29.2562 -3.6906 -3.6906 -3.6284 -3.6284 3.4034 3.4034 3.8770 3.8770 4.4108 4.4108 5.0885 5.0885 5.4323 5.4323 5.5621 5.5621 9.2159 9.2159 9.6457 9.6457 9.7574 9.7574 10.7290 10.7290 11.3112 11.3112 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 0.5828 0.5828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2754 ( 7236 PWs) bands (ev): -55.7668 -55.7668 -37.0100 -37.0100 -30.1846 -30.1846 -29.4192 -29.4192 -29.2562 -29.2562 -3.6925 -3.6925 -3.6227 -3.6227 3.3284 3.3284 3.7397 3.7397 4.3839 4.3839 5.0600 5.0600 5.6132 5.6132 5.8099 5.8099 9.0579 9.0579 9.5777 9.5777 9.6906 9.6906 10.9972 10.9972 11.6964 11.6964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1377 ( 7239 PWs) bands (ev): -55.7731 -55.7731 -37.0141 -37.0141 -30.1553 -30.1553 -29.3729 -29.3729 -29.2555 -29.2555 -5.2620 -5.2620 -4.2928 -4.2928 3.2846 3.2846 5.1879 5.1879 5.8338 5.8338 6.7359 6.7359 6.9219 6.9219 7.7129 7.7129 8.8170 8.8170 9.2779 9.2779 9.5714 9.5714 10.9994 10.9994 11.1871 11.1871 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 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1377 ( 7246 PWs) bands (ev): -55.7708 -55.7708 -37.0126 -37.0126 -30.1661 -30.1661 -29.3902 -29.3902 -29.2556 -29.2556 -4.7959 -4.7959 -4.0383 -4.0383 3.5892 3.5892 4.5263 4.5263 5.0539 5.0539 5.8171 5.8171 6.9592 6.9592 7.1503 7.1503 8.4037 8.4037 9.5934 9.5934 9.9421 9.9421 10.6823 10.6823 11.0973 11.0973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1377 ( 7232 PWs) bands (ev): -55.7685 -55.7685 -37.0111 -37.0111 -30.1773 -30.1773 -29.4075 -29.4075 -29.2552 -29.2552 -4.2347 -4.2347 -3.7499 -3.7499 3.1727 3.1727 3.8970 3.8970 4.6127 4.6127 5.7143 5.7143 6.5007 6.5007 6.8631 6.8631 8.1148 8.1148 9.6302 9.6302 10.0972 10.0972 11.0980 11.0980 11.2316 11.2316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1377 ( 7236 PWs) bands (ev): -55.7692 -55.7692 -37.0115 -37.0115 -30.1738 -30.1738 -29.4023 -29.4023 -29.2557 -29.2557 -4.4058 -4.4058 -3.8543 -3.8543 3.6243 3.6243 4.2232 4.2232 4.6170 4.6170 5.6171 5.6171 6.2179 6.2179 6.6505 6.6505 8.6192 8.6192 9.5595 9.5595 10.0229 10.0229 10.5573 10.5573 11.3822 11.3822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1377 ( 7235 PWs) bands (ev): -55.7675 -55.7675 -37.0104 -37.0104 -30.1817 -30.1817 -29.4144 -29.4144 -29.2555 -29.2555 -3.9426 -3.9426 -3.6549 -3.6549 3.0121 3.0121 3.7807 3.7807 4.8177 4.8177 5.4390 5.4390 5.9817 5.9817 6.0898 6.0898 8.5831 8.5831 9.6820 9.6820 10.0046 10.0046 10.7606 10.7606 11.5807 11.5807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2204 ev ! total energy = -202.58724195 Ry Harris-Foulkes estimate = -202.58724195 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.16653512 Ry hartree contribution = 61.92174839 Ry xc contribution = -34.25614054 Ry ewald contribution = -124.08615710 Ry smearing contrib. (-TS) = -0.00015758 Ry convergence has been achieved in 11 iterations Writing output data file LiVS2.save init_run : 1.57s CPU 1.68s WALL ( 1 calls) electrons : 43.18s CPU 43.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 1.26s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 34.39s CPU 34.88s WALL ( 12 calls) sum_band : 7.55s CPU 7.63s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.14s CPU 1.19s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 875 calls) cegterg : 31.66s CPU 32.04s WALL ( 420 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.31s WALL ( 420 calls) addusdens : 1.08s CPU 1.09s WALL ( 12 calls) Called by *egterg: h_psi : 24.12s CPU 24.42s WALL ( 1603 calls) s_psi : 0.90s CPU 0.97s WALL ( 1603 calls) g_psi : 0.05s CPU 0.06s WALL ( 1148 calls) cdiaghg : 4.89s CPU 4.90s WALL ( 1533 calls) cegterg:over : 0.68s CPU 0.75s WALL ( 1148 calls) cegterg:upda : 0.82s CPU 0.76s WALL ( 1148 calls) cegterg:last : 0.24s CPU 0.27s WALL ( 420 calls) cdiaghg:chol : 0.36s CPU 0.31s WALL ( 1533 calls) cdiaghg:inve : 0.06s CPU 0.09s WALL ( 1533 calls) cdiaghg:para : 0.37s CPU 0.34s WALL ( 3066 calls) Called by h_psi: h_psi:vloc : 21.68s CPU 22.08s WALL ( 1603 calls) h_psi:vnl : 2.38s CPU 2.28s WALL ( 1603 calls) add_vuspsi : 1.24s CPU 1.13s WALL ( 1603 calls) General routines calbec : 1.49s CPU 1.49s WALL ( 2023 calls) fft : 0.12s CPU 0.13s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 24.24s CPU 24.81s WALL ( 181992 calls) interpolate : 0.06s CPU 0.06s WALL ( 96 calls) Parallel routines fft_scatter : 6.55s CPU 6.66s WALL ( 182454 calls) PWSCF : 48.22s CPU 50.25s WALL This run was terminated on: 20:36:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=