Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:31:11 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 32 17 5 1792 675 113 Max 33 18 6 1805 696 120 Sum 1185 621 185 64835 24679 4153 bravais-lattice index = 14 lattice parameter (alat) = 6.7388 a.u. unit-cell volume = 648.9699 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 327.0000 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)= 6.738763 celldm(2)= 1.000000 celldm(3)= 2.120723 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.120723 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.471537 ) PseudoPot. # 1 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. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Ni 10.00 58.69340 Ni( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1571791), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1571791), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1571791), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1571791), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1571791), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1571791), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1571791), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1571791), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1571791), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1571791), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 64835 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 24679 G-vectors FFT dimensions: ( 30, 30, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 188, 68) NL pseudopotentials 0.28 Mb ( 94, 192) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1794) G-vector shells 0.01 Mb ( 849) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 188, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.99071, renormalised to 56.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 7.3 secs total energy = -399.59630668 Ry Harris-Foulkes estimate = -404.89774116 Ry estimated scf accuracy < 6.75565224 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 11.7 secs total energy = -383.64906528 Ry Harris-Foulkes estimate = -418.24108797 Ry estimated scf accuracy < 275.25255813 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 16.1 secs total energy = -401.63925615 Ry Harris-Foulkes estimate = -405.16099264 Ry estimated scf accuracy < 12.48709128 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 18.7 secs total energy = -403.00894675 Ry Harris-Foulkes estimate = -403.20863546 Ry estimated scf accuracy < 1.67337009 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 1.2 total cpu time spent up to now is 20.7 secs total energy = -402.95298119 Ry Harris-Foulkes estimate = -403.07601396 Ry estimated scf accuracy < 1.47308298 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 1.0 total cpu time spent up to now is 22.7 secs total energy = -402.95167494 Ry Harris-Foulkes estimate = -402.98038649 Ry estimated scf accuracy < 0.41969971 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-04, avg # of iterations = 2.4 total cpu time spent up to now is 24.9 secs total energy = -402.94862181 Ry Harris-Foulkes estimate = -402.96261159 Ry estimated scf accuracy < 0.13185803 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 4.8 total cpu time spent up to now is 27.8 secs total energy = -402.95796367 Ry Harris-Foulkes estimate = -402.95905728 Ry estimated scf accuracy < 0.00286928 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 6.2 total cpu time spent up to now is 32.3 secs total energy = -402.95931060 Ry Harris-Foulkes estimate = -402.96037266 Ry estimated scf accuracy < 0.00654335 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 1.9 total cpu time spent up to now is 34.5 secs total energy = -402.95984345 Ry Harris-Foulkes estimate = -402.96023276 Ry estimated scf accuracy < 0.00480403 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 36.4 secs total energy = -402.95999451 Ry Harris-Foulkes estimate = -402.96001491 Ry estimated scf accuracy < 0.00009931 Ry iteration # 12 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 2.8 total cpu time spent up to now is 38.8 secs total energy = -402.96000435 Ry Harris-Foulkes estimate = -402.96002067 Ry estimated scf accuracy < 0.00015348 Ry iteration # 13 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.0 total cpu time spent up to now is 40.7 secs total energy = -402.96001348 Ry Harris-Foulkes estimate = -402.96001385 Ry estimated scf accuracy < 0.00000342 Ry iteration # 14 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-09, avg # of iterations = 3.5 total cpu time spent up to now is 43.7 secs total energy = -402.96001425 Ry Harris-Foulkes estimate = -402.96001429 Ry estimated scf accuracy < 0.00000017 Ry iteration # 15 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 46.6 secs total energy = -402.96001428 Ry Harris-Foulkes estimate = -402.96001429 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 1.0 total cpu time spent up to now is 48.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3065 PWs) bands (ev): -29.7619 -29.7619 -29.7085 -29.7085 -10.7952 -10.7952 -10.6246 -10.6246 -9.4488 -9.4488 -9.2859 -9.2859 -9.1997 -9.1997 -9.1573 -9.1573 -0.8308 -0.8308 -0.1249 -0.1249 5.6225 5.6225 7.0024 7.0024 7.0141 7.0141 7.3347 7.3347 7.3505 7.3505 7.3699 7.3699 8.1270 8.1270 9.1858 9.1858 9.8074 9.8074 10.7358 10.7358 11.1063 11.1063 11.7789 11.7789 11.8103 11.8103 11.8402 11.8402 11.8758 11.8758 12.2338 12.2338 12.3457 12.3457 12.5640 12.5640 12.8224 12.8224 12.8779 12.8779 14.8740 14.8740 14.9254 14.9254 15.5968 15.5968 16.1652 16.1652 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 0.9841 0.9841 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 0.1572 ( 3042 PWs) bands (ev): -29.7617 -29.7617 -29.7085 -29.7085 -10.7927 -10.7927 -10.6269 -10.6269 -9.4434 -9.4434 -9.2860 -9.2860 -9.2065 -9.2065 -9.1572 -9.1572 -0.7731 -0.7731 -0.1820 -0.1820 5.6205 5.6205 7.0145 7.0145 7.0368 7.0368 7.0467 7.0467 7.3091 7.3091 7.3235 7.3235 8.4841 8.4841 9.3642 9.3642 9.8076 9.8076 10.8964 10.8964 11.1159 11.1159 11.7630 11.7630 11.7983 11.7983 11.8331 11.8331 11.8764 11.8764 11.8895 11.8895 12.1013 12.1013 12.2351 12.2351 12.8213 12.8213 13.4636 13.4636 15.0738 15.0738 15.1229 15.1229 15.7546 15.7546 16.3928 16.3930 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 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 0.1667-0.0000 ( 3072 PWs) bands (ev): -29.7517 -29.7517 -29.7054 -29.7054 -10.8060 -10.8060 -10.6619 -10.6619 -9.4577 -9.4577 -9.3358 -9.3358 -9.2355 -9.2355 -9.1707 -9.1707 -0.6554 -0.6554 -0.0377 -0.0377 5.8876 5.8876 6.4590 6.4590 6.6895 6.6895 6.9505 6.9505 7.2348 7.2348 7.6544 7.6544 8.6854 8.6854 9.4547 9.4547 9.9312 9.9312 10.9998 10.9998 11.1031 11.1031 11.3688 11.3688 11.5132 11.5132 11.6792 11.6792 11.7669 11.7669 12.1319 12.1319 12.4811 12.4811 12.5196 12.5196 12.8426 12.8426 13.6662 13.6662 14.5151 14.5151 14.7569 14.7569 15.5796 15.5796 15.8309 15.8309 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 0.9994 0.9994 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 0.1667 0.1572 ( 3068 PWs) bands (ev): -29.7516 -29.7516 -29.7055 -29.7055 -10.8042 -10.8042 -10.6638 -10.6638 -9.4538 -9.4538 -9.3376 -9.3376 -9.2362 -9.2362 -9.1728 -9.1728 -0.6157 -0.6157 -0.0746 -0.0746 5.8501 5.8501 6.4135 6.4135 6.6889 6.6889 6.9788 6.9788 7.2030 7.2030 7.5719 7.5719 8.8213 8.8213 9.6680 9.6680 9.9306 9.9306 10.9632 10.9632 11.1234 11.1234 11.3022 11.3022 11.4680 11.4680 11.6554 11.6554 11.7638 11.7638 12.1000 12.1000 12.5061 12.5061 12.6308 12.6308 12.7648 12.7648 13.8108 13.8108 14.6644 14.6644 14.8278 14.8278 15.0408 15.0408 15.8789 15.8789 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 0.9998 0.9998 0.3131 0.3131 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 0.3333-0.0000 ( 3098 PWs) bands (ev): -29.7288 -29.7288 -29.7019 -29.7019 -10.8319 -10.8319 -10.7531 -10.7531 -9.5142 -9.5142 -9.4283 -9.4283 -9.2626 -9.2626 -9.1737 -9.1737 -0.2558 -0.2558 0.1104 0.1104 5.6326 5.6326 5.8234 5.8234 6.7404 6.7404 6.8403 6.8403 6.9985 6.9985 7.8660 7.8660 9.5005 9.5005 9.9046 9.9046 10.2889 10.2889 10.7770 10.7770 11.0843 11.0843 11.3183 11.3183 11.3833 11.3833 11.4449 11.4449 11.5444 11.5444 11.8293 11.8293 11.8542 11.8542 11.9343 11.9343 13.2229 13.2229 14.5310 14.5310 14.7024 14.7024 15.0500 15.0500 15.2341 15.2341 15.6349 15.6349 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 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 0.3333 0.1572 ( 3083 PWs) bands (ev): -29.7287 -29.7287 -29.7020 -29.7020 -10.8314 -10.8314 -10.7542 -10.7542 -9.5132 -9.5132 -9.4301 -9.4301 -9.2603 -9.2603 -9.1745 -9.1745 -0.2471 -0.2471 0.1058 0.1058 5.6222 5.6222 5.7417 5.7417 6.7963 6.7963 6.8664 6.8664 6.9729 6.9729 7.8375 7.8375 9.5084 9.5084 10.1577 10.1577 10.2909 10.2909 10.6937 10.6937 10.9012 10.9012 11.3290 11.3290 11.4098 11.4098 11.4375 11.4375 11.5201 11.5201 11.8051 11.8051 11.8945 11.8945 12.3267 12.3267 13.1922 13.1922 13.9320 13.9320 14.9103 14.9103 14.9637 14.9637 15.2412 15.2412 15.9648 15.9648 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 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 = 0.0000-0.5000 0.0000 ( 3094 PWs) bands (ev): -29.7087 -29.7087 -29.7087 -29.7087 -10.8271 -10.8271 -10.8271 -10.8271 -9.5157 -9.5157 -9.5157 -9.5157 -9.2094 -9.2094 -9.2094 -9.2094 0.0726 0.0726 0.0726 0.0726 5.3859 5.3859 5.3859 5.3859 6.8294 6.8294 6.8294 6.8294 7.5719 7.5719 7.5719 7.5719 10.0152 10.0152 10.0152 10.0152 10.7484 10.7484 10.7484 10.7484 10.8553 10.8553 10.8553 10.8553 11.2758 11.2758 11.2758 11.2758 11.5580 11.5580 11.5580 11.5580 11.6787 11.6787 11.6787 11.6787 13.8938 13.8938 13.8938 13.8938 15.0490 15.0490 15.0490 15.0490 15.1838 15.1838 15.1838 15.1838 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 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 = 0.0000-0.5000 0.1572 ( 3104 PWs) bands (ev): -29.7087 -29.7087 -29.7087 -29.7087 -10.8274 -10.8274 -10.8274 -10.8274 -9.5161 -9.5161 -9.5161 -9.5161 -9.2084 -9.2084 -9.2084 -9.2084 0.0734 0.0734 0.0734 0.0734 5.3625 5.3625 5.3625 5.3625 6.8309 6.8309 6.8309 6.8309 7.5726 7.5726 7.5726 7.5726 10.1315 10.1315 10.1315 10.1315 10.7135 10.7135 10.7135 10.7135 10.8634 10.8634 10.8634 10.8634 11.2764 11.2764 11.2764 11.2764 11.5193 11.5193 11.5193 11.5193 11.7351 11.7351 11.7351 11.7351 13.5882 13.5882 13.5882 13.5882 15.2778 15.2778 15.2778 15.2778 15.5342 15.5342 15.5342 15.5342 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 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 = 0.1667 0.1667-0.0000 ( 3080 PWs) bands (ev): -29.7421 -29.7421 -29.7019 -29.7019 -10.8156 -10.8156 -10.6935 -10.6935 -9.4465 -9.4465 -9.3917 -9.3917 -9.2673 -9.2673 -9.2037 -9.2037 -0.5099 -0.5099 0.0309 0.0309 5.9543 5.9543 6.4629 6.4629 6.7181 6.7181 6.7615 6.7615 6.8554 6.8554 7.7507 7.7507 8.8847 8.8847 9.6068 9.6068 10.0345 10.0345 10.8703 10.8703 11.0533 11.0533 11.1726 11.1726 11.5262 11.5262 11.5641 11.5641 11.7616 11.7616 12.0378 12.0378 12.3612 12.3612 12.6508 12.6508 12.9596 12.9596 14.2448 14.2448 14.2896 14.2896 14.9885 14.9885 15.2699 15.2699 15.5977 15.5977 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 0.0950 0.0950 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 = 0.1667 0.1667 0.1572 ( 3085 PWs) bands (ev): -29.7420 -29.7420 -29.7020 -29.7020 -10.8143 -10.8143 -10.6950 -10.6950 -9.4433 -9.4433 -9.3937 -9.3937 -9.2663 -9.2663 -9.2062 -9.2062 -0.4802 -0.4802 0.0045 0.0045 5.9126 5.9126 6.4571 6.4571 6.6890 6.6890 6.7383 6.7383 6.8792 6.8792 7.6738 7.6738 9.0098 9.0098 9.8253 9.8253 10.0245 10.0245 10.8316 10.8316 10.9458 10.9458 11.1992 11.1992 11.4093 11.4093 11.6308 11.6308 11.7832 11.7832 12.0153 12.0153 12.4124 12.4124 12.8605 12.8605 12.9655 12.9655 14.1469 14.1469 14.3101 14.3101 14.8823 14.8823 15.1834 15.1834 15.4187 15.4187 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 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 = 0.1667 0.3333-0.0000 ( 3098 PWs) bands (ev): -29.7205 -29.7205 -29.6972 -29.6972 -10.8394 -10.8394 -10.7723 -10.7723 -9.5106 -9.5106 -9.4408 -9.4408 -9.3216 -9.3216 -9.2192 -9.2192 -0.1805 -0.1805 0.1403 0.1403 5.6486 5.6486 5.9538 5.9538 6.6733 6.6733 6.7033 6.7033 7.0803 7.0803 7.9083 7.9083 9.3954 9.3954 9.8465 9.8465 10.3010 10.3010 10.6053 10.6053 10.8413 10.8413 11.0392 11.0392 11.4441 11.4441 11.5415 11.5415 11.6333 11.6333 11.8167 11.8167 12.0728 12.0728 12.2328 12.2328 13.0169 13.0169 14.0743 14.0743 14.4037 14.4037 15.4043 15.4043 15.6820 15.6820 15.9239 15.9239 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 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 = 0.1667 0.3333 0.1572 ( 3092 PWs) bands (ev): -29.7204 -29.7204 -29.6972 -29.6972 -10.8390 -10.8390 -10.7730 -10.7730 -9.5106 -9.5106 -9.4420 -9.4420 -9.3192 -9.3192 -9.2199 -9.2199 -0.1684 -0.1684 0.1320 0.1320 5.6404 5.6404 5.8612 5.8612 6.7001 6.7001 6.7270 6.7270 7.1066 7.1066 7.8493 7.8493 9.4758 9.4758 10.0724 10.0724 10.3006 10.3006 10.5579 10.5579 10.6901 10.6901 11.0427 11.0427 11.4160 11.4160 11.5705 11.5705 11.6545 11.6545 11.8162 11.8162 12.1267 12.1267 12.4431 12.4431 12.9711 12.9711 13.6074 13.6074 14.8229 14.8229 15.2531 15.2531 15.6220 15.6220 15.8541 15.8541 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 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 = 0.1667-0.5000 0.0000 ( 3108 PWs) bands (ev): -29.7022 -29.7022 -29.7022 -29.7022 -10.8381 -10.8381 -10.8354 -10.8354 -9.5411 -9.5411 -9.4966 -9.4966 -9.2896 -9.2896 -9.2387 -9.2387 0.0929 0.0929 0.0945 0.0945 5.5153 5.5153 5.5385 5.5385 6.6266 6.6266 6.6298 6.6298 7.7365 7.7365 7.7488 7.7488 9.8173 9.8173 9.8419 9.8419 10.5857 10.5857 10.6085 10.6085 10.7381 10.7381 10.7618 10.7618 11.3649 11.3649 11.4105 11.4105 11.6769 11.6769 11.6942 11.6942 11.8067 11.8067 11.8484 11.8484 13.3219 13.3219 13.3456 13.3456 14.8348 14.8348 14.8548 14.8548 16.4247 16.4247 16.4299 16.4299 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 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 = 0.1667-0.5000 0.1572 ( 3104 PWs) bands (ev): -29.7022 -29.7022 -29.7022 -29.7022 -10.8383 -10.8383 -10.8357 -10.8357 -9.5415 -9.5415 -9.4971 -9.4971 -9.2887 -9.2887 -9.2379 -9.2379 0.0946 0.0946 0.0965 0.0965 5.4694 5.4694 5.4892 5.4892 6.6699 6.6699 6.6701 6.6701 7.7223 7.7223 7.7313 7.7313 9.9667 9.9667 9.9729 9.9729 10.5195 10.5195 10.5524 10.5524 10.7185 10.7185 10.7315 10.7315 11.3867 11.3867 11.4237 11.4237 11.6737 11.6737 11.6875 11.6875 11.8881 11.8881 11.9631 11.9631 13.0716 13.0716 13.0806 13.0806 14.9984 14.9984 15.0354 15.0354 16.5234 16.5234 16.5271 16.5271 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 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 = 0.3333 0.3333-0.0000 ( 3102 PWs) bands (ev): -29.7024 -29.7024 -29.6889 -29.6889 -10.8607 -10.8607 -10.8233 -10.8233 -9.5453 -9.5453 -9.4802 -9.4802 -9.3805 -9.3805 -9.2797 -9.2797 -0.0127 -0.0127 0.1770 0.1770 5.5857 5.5857 5.9537 5.9537 6.3932 6.3932 6.6464 6.6464 7.5653 7.5653 7.9853 7.9853 9.3668 9.3668 9.7888 9.7888 10.2709 10.2709 10.5297 10.5297 10.5882 10.5882 10.6204 10.6204 11.5525 11.5525 11.6391 11.6391 11.6885 11.6885 11.7815 11.7815 12.0948 12.0948 12.1673 12.1673 12.7878 12.7878 13.1472 13.1472 14.9814 14.9814 16.2967 16.2967 16.5157 16.5157 16.6376 16.6376 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 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 = 0.3333 0.3333 0.1572 ( 3096 PWs) bands (ev): -29.7024 -29.7024 -29.6889 -29.6889 -10.8605 -10.8605 -10.8236 -10.8236 -9.5459 -9.5459 -9.4807 -9.4807 -9.3790 -9.3790 -9.2802 -9.2802 0.0010 0.0010 0.1676 0.1676 5.5169 5.5169 5.9334 5.9334 6.4466 6.4466 6.6743 6.6743 7.5714 7.5714 7.8789 7.8789 9.5711 9.5711 9.9195 9.9195 10.2837 10.2837 10.3976 10.3976 10.5177 10.5177 10.6124 10.6124 11.5254 11.5254 11.6928 11.6928 11.7555 11.7555 11.8637 11.8637 12.1682 12.1682 12.2765 12.2765 12.6883 12.6883 12.8523 12.8523 15.2167 15.2167 15.8642 15.8642 15.9808 15.9808 16.6105 16.6105 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 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3094 PWs) bands (ev): -29.6891 -29.6891 -29.6891 -29.6891 -10.8667 -10.8667 -10.8637 -10.8637 -9.5724 -9.5724 -9.5245 -9.5245 -9.3617 -9.3617 -9.3071 -9.3071 0.1311 0.1311 0.1327 0.1327 5.6363 5.6363 5.6552 5.6552 6.5167 6.5167 6.5179 6.5179 7.9344 7.9344 7.9472 7.9472 9.6259 9.6259 9.6444 9.6444 10.3301 10.3301 10.3336 10.3336 10.5249 10.5249 10.5545 10.5545 11.5518 11.5518 11.5807 11.5807 11.7014 11.7014 11.7472 11.7472 11.9183 11.9183 11.9740 11.9740 12.8287 12.8287 12.8455 12.8455 15.7944 15.7944 15.7974 15.7974 17.2064 17.2065 17.2436 17.2436 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 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 = 0.3333-0.5000 0.1572 ( 3108 PWs) bands (ev): -29.6891 -29.6891 -29.6891 -29.6891 -10.8667 -10.8667 -10.8636 -10.8636 -9.5726 -9.5726 -9.5245 -9.5245 -9.3618 -9.3618 -9.3071 -9.3071 0.1334 0.1334 0.1352 0.1352 5.5895 5.5895 5.6032 5.6032 6.5708 6.5708 6.5774 6.5774 7.8862 7.8862 7.8948 7.8948 9.7841 9.7841 9.7864 9.7864 10.2794 10.2794 10.2986 10.2986 10.4831 10.4831 10.5009 10.5009 11.5687 11.5687 11.6054 11.6054 11.7562 11.7562 11.8074 11.8074 12.0600 12.0600 12.1083 12.1083 12.5871 12.5871 12.6072 12.6072 15.5767 15.5767 15.5923 15.5923 16.9215 16.9215 16.9366 16.9366 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 0.9186 0.9186 0.7204 0.7204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3084 PWs) bands (ev): -29.6825 -29.6825 -29.6825 -29.6825 -10.8844 -10.8844 -10.8844 -10.8844 -9.5762 -9.5762 -9.5762 -9.5762 -9.3484 -9.3484 -9.3484 -9.3484 0.1487 0.1487 0.1487 0.1487 5.6184 5.6184 5.6184 5.6184 6.5778 6.5778 6.5778 6.5778 7.9664 7.9664 7.9664 7.9664 9.6978 9.6978 9.6978 9.6978 10.1865 10.1865 10.1865 10.1865 10.4148 10.4148 10.4148 10.4148 11.4145 11.4145 11.4145 11.4145 11.8424 11.8424 11.8424 11.8424 11.9508 11.9508 11.9508 11.9508 12.7747 12.7747 12.7747 12.7747 16.8055 16.8055 16.8055 16.8055 17.1839 17.2645 17.2648 17.2650 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 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 =-0.5000-0.5000 0.1572 ( 3104 PWs) bands (ev): -29.6825 -29.6825 -29.6825 -29.6825 -10.8843 -10.8843 -10.8843 -10.8843 -9.5760 -9.5760 -9.5760 -9.5760 -9.3489 -9.3489 -9.3489 -9.3489 0.1506 0.1506 0.1506 0.1506 5.6038 5.6038 5.6038 5.6038 6.6045 6.6045 6.6045 6.6045 7.8960 7.8960 7.8960 7.8960 9.7874 9.7874 9.7874 9.7874 10.1824 10.1824 10.1824 10.1824 10.4390 10.4390 10.4390 10.4390 11.4087 11.4087 11.4087 11.4087 11.8489 11.8489 11.8489 11.8489 12.1340 12.1340 12.1340 12.1340 12.5534 12.5534 12.5534 12.5534 16.2831 16.2831 16.2831 16.2831 16.6754 16.6754 16.6754 16.6754 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 0.9926 0.9926 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.6201 ev ! total energy = -402.96001428 Ry Harris-Foulkes estimate = -402.96001429 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.36165622 Ry hartree contribution = 97.60043788 Ry xc contribution = -136.13112140 Ry ewald contribution = -267.06741815 Ry smearing contrib. (-TS) = -0.00025639 Ry convergence has been achieved in 16 iterations Writing output data file YNiBC.save init_run : 1.54s CPU 1.91s WALL ( 1 calls) electrons : 42.12s CPU 44.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 1.34s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 34.50s CPU 36.09s WALL ( 16 calls) sum_band : 6.13s CPU 6.23s WALL ( 16 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 17 calls) v_h : 0.00s CPU 0.00s WALL ( 17 calls) v_xc : 0.06s CPU 0.06s WALL ( 17 calls) newd : 1.40s CPU 1.43s WALL ( 17 calls) mix_rho : 0.04s CPU 0.04s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.12s WALL ( 660 calls) cegterg : 33.10s CPU 33.57s WALL ( 320 calls) Called by sum_band: sum_band:bec : 1.59s CPU 1.55s WALL ( 320 calls) addusdens : 0.90s CPU 0.91s WALL ( 16 calls) Called by *egterg: h_psi : 17.49s CPU 17.88s WALL ( 1254 calls) s_psi : 3.46s CPU 3.39s WALL ( 1254 calls) g_psi : 0.04s CPU 0.04s WALL ( 914 calls) cdiaghg : 9.82s CPU 9.91s WALL ( 1234 calls) cegterg:over : 1.09s CPU 1.09s WALL ( 914 calls) cegterg:upda : 0.71s CPU 0.78s WALL ( 914 calls) cegterg:last : 0.40s CPU 0.40s WALL ( 350 calls) cdiaghg:chol : 0.60s CPU 0.58s WALL ( 1234 calls) cdiaghg:inve : 0.36s CPU 0.37s WALL ( 1234 calls) cdiaghg:para : 0.73s CPU 0.67s WALL ( 2468 calls) Called by h_psi: h_psi:vloc : 13.55s CPU 13.89s WALL ( 1254 calls) h_psi:vnl : 3.88s CPU 3.94s WALL ( 1254 calls) add_vuspsi : 2.05s CPU 2.08s WALL ( 1254 calls) General routines calbec : 2.44s CPU 2.50s WALL ( 1574 calls) fft : 0.15s CPU 0.15s WALL ( 511 calls) ffts : 0.04s CPU 0.02s WALL ( 132 calls) fftw : 15.20s CPU 15.54s WALL ( 273240 calls) interpolate : 0.06s CPU 0.06s WALL ( 132 calls) Parallel routines fft_scatter : 6.90s CPU 7.15s WALL ( 273883 calls) PWSCF : 46.98s CPU 51.86s WALL This run was terminated on: 16:32: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=