Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:34:55 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 89 33 9 7213 1623 247 Max 90 34 10 7224 1648 254 Sum 3217 1189 349 259765 58885 8967 bravais-lattice index = 14 lattice parameter (alat) = 7.3246 a.u. unit-cell volume = 598.2694 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 7.324578 celldm(2)= 1.000000 celldm(3)= 1.757998 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 1.757998 ) 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 0.568829 ) PseudoPot. # 1 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. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Ca 10.00 40.07800 Ca( 1.00) Be 4.00 9.01220 Be( 1.00) As 5.00 74.92160 As( 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 0.1422072), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2844144), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1422072), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2844144), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1422072), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2844144), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1422072), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2844144), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1422072), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2844144), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1422072), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2844144), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1422072), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2844144), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1422072), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2844144), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1422072), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2844144), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1422072), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2844144), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1422072), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1422072), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1422072), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1422072), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1422072), 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: 259765 G-vectors FFT dimensions: ( 72, 72, 125) Smooth grid: 58885 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 424, 36) NL pseudopotentials 0.29 Mb ( 212, 90) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 7213) G-vector shells 0.03 Mb ( 3349) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 424, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.10 Mb ( 90, 2, 36) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 27.99438, renormalised to 28.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 52.3 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 5.7 total cpu time spent up to now is 14.4 secs total energy = -175.09040300 Ry Harris-Foulkes estimate = -175.11163073 Ry estimated scf accuracy < 0.06552432 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 2.5 total cpu time spent up to now is 18.4 secs total energy = -175.09003801 Ry Harris-Foulkes estimate = -175.10748671 Ry estimated scf accuracy < 0.03005559 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 6.1 total cpu time spent up to now is 23.7 secs total energy = -175.09652407 Ry Harris-Foulkes estimate = -175.10719170 Ry estimated scf accuracy < 0.02777782 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-05, avg # of iterations = 3.6 total cpu time spent up to now is 27.7 secs total energy = -175.10181809 Ry Harris-Foulkes estimate = -175.10190452 Ry estimated scf accuracy < 0.00049110 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.75E-06, avg # of iterations = 7.3 total cpu time spent up to now is 34.3 secs total energy = -175.10204655 Ry Harris-Foulkes estimate = -175.10207320 Ry estimated scf accuracy < 0.00006705 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 3.6 total cpu time spent up to now is 38.4 secs total energy = -175.10206062 Ry Harris-Foulkes estimate = -175.10206071 Ry estimated scf accuracy < 0.00000090 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 4.5 total cpu time spent up to now is 43.6 secs total energy = -175.10206126 Ry Harris-Foulkes estimate = -175.10206144 Ry estimated scf accuracy < 0.00000043 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 3.1 total cpu time spent up to now is 47.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7357 PWs) bands (ev): -93.6983 -93.6983 -93.6978 -93.6978 -33.3593 -33.3593 -14.6557 -14.6557 -14.3034 -14.3034 -14.2357 -14.2357 -4.8028 -4.8028 -3.4066 -3.4066 1.8010 1.8010 5.7967 5.7967 5.9432 5.9432 7.0998 7.0998 7.4645 7.4645 7.5993 7.5993 8.8611 8.8611 9.7121 9.7121 9.9692 9.9692 9.9769 9.9769 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 0.0000 0.1422 ( 7399 PWs) bands (ev): -93.6984 -93.6984 -93.6978 -93.6978 -33.3593 -33.3593 -14.6558 -14.6558 -14.3036 -14.3036 -14.2357 -14.2357 -4.6778 -4.6778 -3.6315 -3.6315 2.3080 2.3080 5.8188 5.8188 5.9356 5.9356 6.0847 6.0847 7.0457 7.0457 7.2262 7.2262 9.4480 9.4480 9.9316 9.9316 10.1152 10.1152 10.1256 10.1256 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 0.0000-0.2844 ( 7392 PWs) bands (ev): -93.6984 -93.6984 -93.6978 -93.6978 -33.3593 -33.3593 -14.6560 -14.6560 -14.3038 -14.3038 -14.2357 -14.2357 -4.4776 -4.4776 -3.9232 -3.9232 3.1511 3.1511 4.5499 4.5499 6.1994 6.1994 6.3539 6.3539 6.6117 6.6117 6.7778 6.7778 9.5047 9.5047 10.0336 10.0336 10.0390 10.0390 10.0993 10.0993 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 0.1443-0.0000 ( 7378 PWs) bands (ev): -93.6983 -93.6983 -93.6978 -93.6978 -33.3575 -33.3575 -14.6604 -14.6604 -14.3075 -14.3075 -14.2499 -14.2499 -4.6565 -4.6565 -3.3365 -3.3365 1.9883 1.9883 5.0045 5.0045 5.6594 5.6594 6.2184 6.2184 6.8745 6.8745 7.1047 7.1047 8.9949 8.9949 9.9651 9.9651 10.3559 10.3559 10.4039 10.4039 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 0.1422 ( 7391 PWs) bands (ev): -93.6983 -93.6983 -93.6978 -93.6978 -33.3575 -33.3575 -14.6606 -14.6606 -14.3077 -14.3077 -14.2499 -14.2499 -4.5398 -4.5398 -3.5402 -3.5402 2.4512 2.4512 5.0407 5.0407 5.6597 5.6597 5.8405 5.8405 6.3661 6.3661 6.6906 6.6906 9.4668 9.4668 9.8017 9.8017 10.5777 10.5777 10.8219 10.8221 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 0.1443-0.2844 ( 7388 PWs) bands (ev): -93.6983 -93.6983 -93.6978 -93.6978 -33.3575 -33.3575 -14.6607 -14.6607 -14.3078 -14.3078 -14.2499 -14.2499 -4.3652 -4.3652 -3.7929 -3.7929 3.1894 3.1894 4.4465 4.4465 5.4852 5.4852 5.8253 5.8253 5.9659 5.9659 6.6746 6.6746 9.6500 9.6500 10.4957 10.4957 10.5068 10.5068 10.6560 10.6560 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 0.2887-0.0000 ( 7386 PWs) bands (ev): -93.6983 -93.6983 -93.6979 -93.6979 -33.3530 -33.3530 -14.6754 -14.6754 -14.3230 -14.3230 -14.2742 -14.2742 -4.2498 -4.2498 -3.1634 -3.1634 2.5089 2.5089 3.5226 3.5226 4.5788 4.5788 5.2214 5.2214 6.1973 6.1973 6.4185 6.4185 8.8328 8.8328 10.0114 10.0114 10.7673 10.7673 10.8143 10.8143 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 0.1422 ( 7371 PWs) bands (ev): -93.6983 -93.6983 -93.6979 -93.6979 -33.3530 -33.3530 -14.6755 -14.6755 -14.3231 -14.3231 -14.2742 -14.2742 -4.1510 -4.1510 -3.3204 -3.3204 2.7718 2.7718 3.7582 3.7582 4.3970 4.3970 5.2766 5.2766 5.7314 5.7314 6.2659 6.2659 8.9224 8.9224 9.5965 9.5965 10.9087 10.9087 11.3328 11.3329 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 0.2887-0.2844 ( 7372 PWs) bands (ev): -93.6983 -93.6983 -93.6979 -93.6979 -33.3530 -33.3530 -14.6755 -14.6755 -14.3231 -14.3231 -14.2742 -14.2742 -4.0522 -4.0522 -3.4561 -3.4561 3.1097 3.1097 3.4352 3.4352 4.6899 4.6899 5.1877 5.1877 5.4256 5.4256 6.4369 6.4369 9.1419 9.1419 10.0119 10.0119 10.2608 10.2608 10.8962 10.8962 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 ( 7378 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3486 -33.3486 -14.6955 -14.6955 -14.3467 -14.3467 -14.2839 -14.2839 -3.6989 -3.6989 -3.0233 -3.0233 2.2923 2.2923 3.0793 3.0793 3.6028 3.6028 4.8562 4.8562 5.4045 5.4045 5.9266 5.9266 8.4276 8.4276 10.4578 10.4578 10.9251 10.9251 11.2060 11.2060 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 0.1422 ( 7369 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3486 -33.3486 -14.6955 -14.6955 -14.3467 -14.3467 -14.2839 -14.2839 -3.6272 -3.6272 -3.1189 -3.1189 2.3222 2.3222 3.0023 3.0023 3.8386 3.8386 4.8139 4.8139 5.3294 5.3294 5.9887 5.9887 8.4654 8.4654 9.8362 9.8362 10.6020 10.6020 11.5406 11.5407 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 0.4330-0.2844 ( 7350 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3486 -33.3486 -14.6955 -14.6955 -14.3467 -14.3467 -14.2839 -14.2839 -3.6424 -3.6424 -3.0906 -3.0906 2.2646 2.2646 2.6458 2.6458 4.2715 4.2715 4.7245 4.7245 5.7232 5.7232 6.1919 6.1919 8.5368 8.5368 9.3179 9.3179 10.0371 10.0371 10.8178 10.8178 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 ( 7356 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3467 -33.3467 -14.7053 -14.7053 -14.3573 -14.3573 -14.2853 -14.2853 -3.3209 -3.3209 -3.0683 -3.0683 1.8102 1.8102 2.8439 2.8439 4.0094 4.0094 4.7251 4.7251 4.7968 4.7968 5.7585 5.7585 8.2817 8.2817 10.4055 10.4055 10.7800 10.7800 11.7185 11.7185 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 0.1422 ( 7354 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3467 -33.3467 -14.7053 -14.7053 -14.3573 -14.3573 -14.2853 -14.2853 -3.3763 -3.3763 -2.9984 -2.9984 1.8387 1.8387 2.4983 2.4983 4.1482 4.1482 4.6346 4.6346 5.3321 5.3321 5.9301 5.9301 8.2657 8.2657 9.7279 9.7279 10.2696 10.2696 11.2944 11.2944 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 = 0.0000-0.5774-0.2844 ( 7356 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3467 -33.3467 -14.7053 -14.7053 -14.3573 -14.3573 -14.2853 -14.2853 -3.4162 -3.4162 -2.9435 -2.9435 1.9418 1.9418 2.1525 2.1525 4.2949 4.2949 4.5664 4.5664 5.8470 5.8470 6.1081 6.1081 8.2253 8.2253 9.0661 9.0661 10.2549 10.2549 10.5948 10.5948 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 ( 7393 PWs) bands (ev): -93.6983 -93.6983 -93.6979 -93.6979 -33.3543 -33.3543 -14.6703 -14.6703 -14.3163 -14.3163 -14.2701 -14.2701 -4.3795 -4.3795 -3.2132 -3.2132 2.3430 2.3430 4.0751 4.0751 4.7967 4.7967 5.3594 5.3594 6.0841 6.0841 6.7699 6.7699 9.2573 9.2573 10.0246 10.0246 10.4007 10.4007 10.7445 10.7445 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 0.1422 ( 7380 PWs) bands (ev): -93.6983 -93.6983 -93.6979 -93.6979 -33.3543 -33.3543 -14.6704 -14.6704 -14.3164 -14.3164 -14.2701 -14.2701 -4.2855 -4.2855 -3.3675 -3.3675 2.6799 2.6799 4.0827 4.0827 4.6951 4.6951 5.3267 5.3267 5.9888 5.9888 6.4074 6.4074 9.3678 9.3678 10.0314 10.0314 10.5197 10.5197 11.0163 11.0163 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 0.2165-0.2844 ( 7376 PWs) bands (ev): -93.6983 -93.6983 -93.6979 -93.6979 -33.3543 -33.3543 -14.6705 -14.6705 -14.3165 -14.3165 -14.2701 -14.2701 -4.1510 -4.1510 -3.5592 -3.5592 3.2052 3.2052 3.7934 3.7934 4.9167 4.9167 5.3521 5.3521 5.4361 5.4361 6.2010 6.2010 9.9783 9.9783 10.0668 10.0668 10.4736 10.4736 10.7725 10.7725 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 0.3608-0.0000 ( 7391 PWs) bands (ev): -93.6982 -93.6982 -93.6979 -93.6979 -33.3499 -33.3499 -14.6878 -14.6878 -14.3349 -14.3349 -14.2880 -14.2880 -3.8955 -3.8955 -3.0444 -3.0444 2.8660 2.8660 2.9840 2.9840 3.7290 3.7290 4.5793 4.5793 5.4588 5.4588 6.0467 6.0467 9.3268 9.3268 10.2699 10.2699 10.8646 10.8646 11.3523 11.3523 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 0.1422 ( 7368 PWs) bands (ev): -93.6982 -93.6982 -93.6979 -93.6979 -33.3499 -33.3499 -14.6878 -14.6878 -14.3349 -14.3349 -14.2880 -14.2880 -3.8242 -3.8242 -3.1468 -3.1468 2.7190 2.7190 3.2991 3.2991 3.7977 3.7977 4.5983 4.5983 5.4049 5.4049 5.8807 5.8807 9.3719 9.3719 9.6997 9.6997 11.0077 11.0077 11.3298 11.3299 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 0.3608-0.2844 ( 7364 PWs) bands (ev): -93.6982 -93.6982 -93.6979 -93.6979 -33.3499 -33.3499 -14.6878 -14.6878 -14.3349 -14.3349 -14.2881 -14.2881 -3.7758 -3.7758 -3.2073 -3.2073 2.7179 2.7179 2.9753 2.9753 4.3907 4.3907 4.5647 4.5647 5.5191 5.5191 5.7518 5.7518 9.2730 9.2730 9.6471 9.6471 10.6099 10.6099 10.8157 10.8157 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 ( 7337 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3467 -33.3467 -14.7025 -14.7025 -14.3522 -14.3522 -14.2934 -14.2934 -3.3878 -3.3878 -3.0017 -3.0017 2.0534 2.0534 2.9123 2.9123 3.8762 3.8762 4.1448 4.1448 4.9859 4.9859 5.4435 5.4435 9.1603 9.1603 10.5030 10.5030 11.0542 11.0542 11.6417 11.6417 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 0.1422 ( 7348 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3467 -33.3467 -14.7025 -14.7025 -14.3522 -14.3522 -14.2935 -14.2935 -3.3638 -3.3638 -3.0294 -3.0294 2.1150 2.1150 2.6452 2.6452 4.0333 4.0333 4.2287 4.2287 5.1911 5.1911 5.4335 5.4335 9.0763 9.0763 10.0094 10.0094 10.8705 10.8705 10.9432 10.9432 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 0.5052-0.2844 ( 7350 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3467 -33.3467 -14.7026 -14.7026 -14.3522 -14.3522 -14.2935 -14.2935 -3.4106 -3.4106 -2.9666 -2.9666 2.1039 2.1039 2.3833 2.3833 4.0854 4.0854 4.3889 4.3889 5.3734 5.3734 5.7561 5.7561 8.7344 8.7344 9.5380 9.5380 10.3977 10.3977 11.1348 11.1348 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 ( 7336 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3467 -33.3467 -14.6998 -14.6998 -14.3451 -14.3451 -14.3037 -14.3037 -3.4366 -3.4366 -2.9534 -2.9534 2.6489 2.6489 2.6908 2.6908 3.4644 3.4644 3.9943 3.9943 4.8402 4.8402 5.3945 5.3945 10.3671 10.3671 10.4895 10.4895 10.6807 10.6807 11.2305 11.2305 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 0.1422 ( 7358 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3467 -33.3467 -14.6998 -14.6998 -14.3451 -14.3451 -14.3037 -14.3037 -3.4210 -3.4210 -2.9712 -2.9712 2.4945 2.4945 2.6567 2.6567 3.5730 3.5730 4.2457 4.2457 4.7632 4.7632 5.5065 5.5065 9.5192 9.5192 10.1997 10.1997 10.9641 10.9642 11.3338 11.3339 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 0.4330-0.2844 ( 7344 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3467 -33.3467 -14.6998 -14.6998 -14.3451 -14.3451 -14.3038 -14.3038 -3.4042 -3.4042 -2.9902 -2.9902 2.3951 2.3951 2.6059 2.6059 3.6498 3.6498 4.5765 4.5765 4.6368 4.6368 5.6034 5.6034 9.3301 9.3301 9.3902 9.3902 11.4453 11.4453 11.4718 11.4718 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 0.5774-0.0000 ( 7348 PWs) bands (ev): -93.6981 -93.6981 -93.6980 -93.6980 -33.3454 -33.3454 -14.7045 -14.7045 -14.3502 -14.3502 -14.3095 -14.3095 -3.1350 -3.1350 -2.9953 -2.9953 2.2866 2.2866 2.7679 2.7679 3.0669 3.0669 4.3502 4.3502 4.7379 4.7379 4.8325 4.8325 10.2838 10.2838 10.5328 10.5328 11.0470 11.0470 11.1208 11.1208 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 0.5774 0.1422 ( 7350 PWs) bands (ev): -93.6981 -93.6981 -93.6980 -93.6980 -33.3454 -33.3454 -14.7045 -14.7045 -14.3502 -14.3502 -14.3095 -14.3095 -3.1518 -3.1518 -2.9779 -2.9779 2.2984 2.2984 2.6255 2.6255 3.1221 3.1221 4.3806 4.3806 4.6965 4.6965 5.1010 5.1010 9.7203 9.7203 10.1459 10.1459 10.8741 10.8741 11.6055 11.6055 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 0.5774-0.2844 ( 7348 PWs) bands (ev): -93.6981 -93.6981 -93.6980 -93.6980 -33.3454 -33.3454 -14.7045 -14.7045 -14.3502 -14.3502 -14.3095 -14.3095 -3.1658 -3.1658 -2.9633 -2.9633 2.3236 2.3236 2.4855 2.4855 3.2261 3.2261 4.1653 4.1653 4.8756 4.8756 5.3890 5.3890 9.2337 9.2337 9.5611 9.5611 11.4463 11.4463 11.7421 11.7421 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 0.1443-0.1422 ( 7391 PWs) bands (ev): -93.6983 -93.6983 -93.6978 -93.6978 -33.3575 -33.3575 -14.6606 -14.6606 -14.3077 -14.3077 -14.2499 -14.2499 -4.5438 -4.5438 -3.5334 -3.5334 2.4410 2.4410 5.0304 5.0304 5.6052 5.6052 5.7018 5.7018 6.3621 6.3621 7.0704 7.0704 9.6304 9.6304 10.2442 10.2442 10.2472 10.2472 10.4291 10.4291 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 0.2887-0.1422 ( 7371 PWs) bands (ev): -93.6983 -93.6983 -93.6979 -93.6979 -33.3530 -33.3530 -14.6755 -14.6755 -14.3231 -14.3231 -14.2742 -14.2742 -4.1815 -4.1815 -3.2705 -3.2705 2.7252 2.7252 3.4476 3.4476 4.5224 4.5224 5.1441 5.1441 6.2268 6.2268 6.5776 6.5776 8.8654 8.8654 10.0857 10.0857 10.4153 10.4153 10.5217 10.5217 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 0.4330-0.1422 ( 7369 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3486 -33.3486 -14.6955 -14.6955 -14.3467 -14.3467 -14.2839 -14.2839 -3.7095 -3.7095 -2.9992 -2.9992 2.1823 2.1823 2.7628 2.7628 3.9749 3.9749 4.7537 4.7537 5.9224 5.9224 6.1530 6.1530 8.3227 8.3227 9.8813 9.8813 9.9944 9.9944 10.9274 10.9274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.1422 ( 7368 PWs) bands (ev): -93.6982 -93.6982 -93.6979 -93.6979 -33.3499 -33.3499 -14.6878 -14.6878 -14.3349 -14.3349 -14.2880 -14.2880 -3.8589 -3.8589 -3.0934 -3.0934 2.7031 2.7031 2.9595 2.9595 4.0572 4.0572 4.5214 4.5214 5.6180 5.6180 6.1135 6.1135 8.9066 8.9066 10.4803 10.4803 10.6137 10.6137 10.9944 10.9944 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 0.5052-0.1422 ( 7348 PWs) bands (ev): -93.6982 -93.6982 -93.6980 -93.6980 -33.3467 -33.3467 -14.7025 -14.7025 -14.3522 -14.3522 -14.2935 -14.2935 -3.4289 -3.4289 -2.9446 -2.9446 2.0046 2.0046 2.6268 2.6268 4.0606 4.0606 4.2022 4.2022 5.2930 5.2930 5.6327 5.6327 8.8343 8.8343 10.0919 10.0919 10.6172 10.6172 10.9386 10.9386 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 7.8545 ev ! total energy = -175.10206134 Ry Harris-Foulkes estimate = -175.10206134 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.06474584 Ry hartree contribution = 32.96482435 Ry xc contribution = -46.71750114 Ry ewald contribution = -97.28463871 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CaxBeAsx2.save init_run : 2.08s CPU 2.22s WALL ( 1 calls) electrons : 41.83s CPU 43.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 1.52s WALL ( 1 calls) potinit : 0.11s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 34.80s CPU 35.30s WALL ( 9 calls) sum_band : 5.94s CPU 6.48s WALL ( 9 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.12s CPU 0.12s WALL ( 9 calls) newd : 0.92s CPU 1.55s WALL ( 9 calls) mix_rho : 0.07s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 665 calls) cegterg : 33.61s CPU 34.00s WALL ( 315 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.44s WALL ( 315 calls) addusdens : 0.86s CPU 1.37s WALL ( 9 calls) Called by *egterg: h_psi : 23.98s CPU 24.25s WALL ( 1825 calls) s_psi : 0.66s CPU 0.58s WALL ( 1825 calls) g_psi : 0.06s CPU 0.06s WALL ( 1475 calls) cdiaghg : 7.05s CPU 7.11s WALL ( 1755 calls) cegterg:over : 0.89s CPU 0.95s WALL ( 1475 calls) cegterg:upda : 1.18s CPU 1.21s WALL ( 1475 calls) cegterg:last : 0.25s CPU 0.24s WALL ( 317 calls) cdiaghg:chol : 0.46s CPU 0.43s WALL ( 1755 calls) cdiaghg:inve : 0.21s CPU 0.20s WALL ( 1755 calls) cdiaghg:para : 0.44s CPU 0.42s WALL ( 3510 calls) Called by h_psi: h_psi:vloc : 22.35s CPU 22.55s WALL ( 1825 calls) h_psi:vnl : 1.56s CPU 1.63s WALL ( 1825 calls) add_vuspsi : 0.70s CPU 0.71s WALL ( 1825 calls) General routines calbec : 1.03s CPU 1.15s WALL ( 2140 calls) fft : 0.26s CPU 0.26s WALL ( 273 calls) ffts : 0.04s CPU 0.02s WALL ( 72 calls) fftw : 23.60s CPU 23.66s WALL ( 159972 calls) interpolate : 0.10s CPU 0.09s WALL ( 72 calls) Parallel routines fft_scatter : 7.67s CPU 7.34s WALL ( 160317 calls) PWSCF : 47.02s CPU 51.19s WALL This run was terminated on: 19:35:46 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=