Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:41 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 23 6 1782 980 152 Max 35 24 7 1791 993 165 Sum 1245 845 241 64273 35523 5723 bravais-lattice index = 14 lattice parameter (alat) = 7.5661 a.u. unit-cell volume = 840.0035 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 7.566066 celldm(2)= 1.000000 celldm(3)= 1.939415 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 1.939415 ) 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 0.515619 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 4 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ni 10.00 58.69340 Ni( 1.00) H 1.00 1.00790 H( 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 0.1718731), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1718731), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1718731), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1718731), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1718731), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1718731), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1718731), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1718731), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1718731), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1718731), 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: 64273 G-vectors FFT dimensions: ( 40, 40, 80) Smooth grid: 35523 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 256, 60) NL pseudopotentials 0.33 Mb ( 128, 168) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1785) G-vector shells 0.01 Mb ( 790) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 256, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.31 Mb ( 168, 2, 60) 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 49.98837, renormalised to 50.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 48.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 6.7 secs total energy = -376.27659542 Ry Harris-Foulkes estimate = -377.59434199 Ry estimated scf accuracy < 1.59908942 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 11.6 total cpu time spent up to now is 12.9 secs total energy = -368.98990839 Ry Harris-Foulkes estimate = -387.35465419 Ry estimated scf accuracy < 178.08747167 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 8.2 total cpu time spent up to now is 17.6 secs total energy = -377.30238857 Ry Harris-Foulkes estimate = -377.67030719 Ry estimated scf accuracy < 0.93353207 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 2.7 total cpu time spent up to now is 20.0 secs total energy = -377.46802866 Ry Harris-Foulkes estimate = -377.48745579 Ry estimated scf accuracy < 0.20506853 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 3.1 total cpu time spent up to now is 22.3 secs total energy = -377.48018255 Ry Harris-Foulkes estimate = -377.48745027 Ry estimated scf accuracy < 0.06807090 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 5.7 total cpu time spent up to now is 25.2 secs total energy = -377.48539970 Ry Harris-Foulkes estimate = -377.49077864 Ry estimated scf accuracy < 0.03912655 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-05, avg # of iterations = 2.6 total cpu time spent up to now is 27.4 secs total energy = -377.48459738 Ry Harris-Foulkes estimate = -377.48767088 Ry estimated scf accuracy < 0.01255457 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 6.2 total cpu time spent up to now is 30.6 secs total energy = -377.48649337 Ry Harris-Foulkes estimate = -377.48666475 Ry estimated scf accuracy < 0.00130519 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 5.5 total cpu time spent up to now is 34.1 secs total energy = -377.48656513 Ry Harris-Foulkes estimate = -377.48680509 Ry estimated scf accuracy < 0.00055794 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.12E-06, avg # of iterations = 5.0 total cpu time spent up to now is 37.1 secs total energy = -377.48670271 Ry Harris-Foulkes estimate = -377.48670409 Ry estimated scf accuracy < 0.00003939 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 4.2 total cpu time spent up to now is 40.3 secs total energy = -377.48669559 Ry Harris-Foulkes estimate = -377.48671725 Ry estimated scf accuracy < 0.00006848 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 2.5 total cpu time spent up to now is 42.4 secs total energy = -377.48670070 Ry Harris-Foulkes estimate = -377.48670219 Ry estimated scf accuracy < 0.00000320 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-09, avg # of iterations = 4.5 total cpu time spent up to now is 46.0 secs total energy = -377.48670237 Ry Harris-Foulkes estimate = -377.48670241 Ry estimated scf accuracy < 0.00000015 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 2.3 total cpu time spent up to now is 48.1 secs total energy = -377.48670239 Ry Harris-Foulkes estimate = -377.48670239 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 4.2 total cpu time spent up to now is 51.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4435 PWs) bands (ev): -32.5505 -32.5505 -32.5271 -32.5271 -13.8500 -13.8500 -13.7680 -13.7680 -13.4931 -13.4931 -13.4497 -13.4497 -13.3951 -13.3951 -13.3829 -13.3829 -2.4638 -2.4638 -0.3954 -0.3954 2.4551 2.4551 4.3427 4.3427 4.9951 4.9951 5.0207 5.0207 5.2775 5.2775 5.3024 5.3024 5.3857 5.3857 5.9156 5.9156 6.0090 6.0090 6.5469 6.5469 6.7632 6.7632 7.2312 7.2312 7.4372 7.4372 7.4924 7.4924 8.2021 8.2021 8.6477 8.6477 10.2349 10.2349 10.7748 10.7748 10.8444 10.8444 11.5880 11.5880 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 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 0.1719 ( 4436 PWs) bands (ev): -32.5504 -32.5504 -32.5272 -32.5272 -13.8494 -13.8494 -13.7686 -13.7686 -13.4922 -13.4922 -13.4497 -13.4497 -13.3962 -13.3962 -13.3828 -13.3828 -2.4108 -2.4108 -0.5527 -0.5527 2.7610 2.7610 4.2686 4.2686 4.9996 4.9996 5.0235 5.0235 5.1783 5.1783 5.2775 5.2775 5.4562 5.4562 5.9065 5.9065 6.0046 6.0046 6.4104 6.4104 6.7636 6.7636 7.2081 7.2081 7.2365 7.2365 7.4241 7.4241 7.4771 7.4771 10.2439 10.2439 10.4394 10.4394 10.8881 10.8881 10.9550 10.9551 11.4129 11.4129 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 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 ( 4425 PWs) bands (ev): -32.5479 -32.5479 -32.5277 -32.5277 -13.8504 -13.8504 -13.7808 -13.7808 -13.4913 -13.4913 -13.4586 -13.4586 -13.4006 -13.4006 -13.3891 -13.3891 -2.2437 -2.2437 -0.3508 -0.3508 2.6885 2.6885 4.4063 4.4063 4.7545 4.7545 5.0085 5.0085 5.1040 5.1040 5.3971 5.3971 5.4316 5.4316 5.7971 5.7971 5.8487 5.8487 6.4553 6.4553 6.6564 6.6564 6.8242 6.8242 6.8688 6.8688 7.9447 7.9447 8.0750 8.0750 8.8674 8.8674 9.5737 9.5737 10.5067 10.5067 11.0403 11.0403 11.2292 11.2292 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 0.9981 0.9981 0.0361 0.0361 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 0.1719 ( 4426 PWs) bands (ev): -32.5478 -32.5478 -32.5277 -32.5277 -13.8500 -13.8500 -13.7813 -13.7813 -13.4906 -13.4906 -13.4588 -13.4588 -13.4010 -13.4010 -13.3892 -13.3892 -2.1967 -2.1967 -0.4704 -0.4704 2.8689 2.8689 4.3698 4.3698 4.8166 4.8166 5.0139 5.0139 5.2116 5.2116 5.3361 5.3361 5.3987 5.3987 5.6904 5.6904 5.8267 5.8267 6.3976 6.3976 6.6580 6.6580 6.8200 6.8200 6.8751 6.8751 7.2608 7.2608 8.0456 8.0456 9.5009 9.5009 10.5777 10.5777 10.6743 10.6743 10.8349 10.8349 11.1747 11.1747 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 0.2449 0.2449 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 ( 4420 PWs) bands (ev): -32.5415 -32.5415 -32.5299 -32.5299 -13.8499 -13.8499 -13.8116 -13.8116 -13.4923 -13.4923 -13.4712 -13.4712 -13.4146 -13.4146 -13.3949 -13.3949 -1.6404 -1.6404 -0.3931 -0.3931 3.3035 3.3035 3.9754 3.9754 4.2656 4.2656 4.8509 4.8509 5.0792 5.0792 5.4636 5.4636 5.5163 5.5163 5.6240 5.6240 5.6891 5.6891 6.3225 6.3225 6.3815 6.3815 6.4512 6.4512 6.5535 6.5535 7.2184 7.2184 8.8847 8.8847 9.3903 9.3903 9.5571 9.5571 10.0125 10.0125 10.9815 10.9815 11.0123 11.0123 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 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 0.1719 ( 4434 PWs) bands (ev): -32.5415 -32.5415 -32.5299 -32.5299 -13.8498 -13.8498 -13.8119 -13.8119 -13.4921 -13.4921 -13.4716 -13.4716 -13.4142 -13.4142 -13.3950 -13.3950 -1.6083 -1.6083 -0.4307 -0.4307 3.0449 3.0449 4.0723 4.0723 4.5977 4.5977 5.0598 5.0598 5.0899 5.0899 5.2782 5.2782 5.4205 5.4205 5.5288 5.5288 5.6910 5.6910 6.3252 6.3252 6.3894 6.3894 6.4493 6.4493 6.6369 6.6369 7.2268 7.2268 8.6906 8.6906 8.8033 8.8033 9.9092 9.9092 10.0274 10.0274 11.1115 11.1115 11.3224 11.3224 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 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 ( 4420 PWs) bands (ev): -32.5347 -32.5347 -32.5347 -32.5347 -13.8392 -13.8392 -13.8392 -13.8392 -13.4867 -13.4867 -13.4867 -13.4867 -13.4070 -13.4070 -13.4070 -13.4070 -0.8755 -0.8755 -0.8755 -0.8755 3.6885 3.6885 3.6885 3.6885 4.3024 4.3024 4.3024 4.3024 5.2523 5.2523 5.2523 5.2523 5.6209 5.6209 5.6209 5.6209 6.0407 6.0407 6.0407 6.0407 6.2315 6.2315 6.2315 6.2315 6.6779 6.6779 6.6779 6.6779 9.5423 9.5423 9.5423 9.5423 9.7881 9.7881 9.7881 9.7881 10.8894 10.8894 10.8894 10.8894 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 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 0.1719 ( 4416 PWs) bands (ev): -32.5347 -32.5347 -32.5347 -32.5347 -13.8394 -13.8394 -13.8394 -13.8394 -13.4869 -13.4869 -13.4869 -13.4869 -13.4066 -13.4066 -13.4066 -13.4066 -0.8638 -0.8638 -0.8638 -0.8638 3.3707 3.3707 3.3707 3.3707 4.7930 4.7930 4.7930 4.7930 5.2518 5.2518 5.2518 5.2518 5.4585 5.4585 5.4585 5.4585 6.0378 6.0378 6.0378 6.0378 6.2183 6.2183 6.2183 6.2183 6.8741 6.8741 6.8741 6.8741 8.9887 8.9887 8.9887 8.9887 9.4462 9.4462 9.4462 9.4462 11.7598 11.7598 11.7599 11.7600 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 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 ( 4413 PWs) bands (ev): -32.5455 -32.5455 -32.5280 -32.5280 -13.8509 -13.8509 -13.7913 -13.7913 -13.4924 -13.4924 -13.4640 -13.4640 -13.4100 -13.4100 -13.3933 -13.3933 -2.0304 -2.0304 -0.2980 -0.2980 2.9143 2.9143 4.5285 4.5285 4.5598 4.5598 4.8427 4.8427 5.1364 5.1364 5.4192 5.4192 5.5100 5.5100 5.5476 5.5476 5.7941 5.7941 6.4198 6.4198 6.5633 6.5633 6.6550 6.6550 6.8660 6.8660 7.6936 7.6936 7.8270 7.8270 8.9102 8.9102 8.9385 8.9385 10.2686 10.2686 10.9130 10.9130 11.7556 11.7557 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 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 0.1719 ( 4423 PWs) bands (ev): -32.5455 -32.5455 -32.5280 -32.5280 -13.8505 -13.8505 -13.7918 -13.7918 -13.4920 -13.4920 -13.4642 -13.4642 -13.4100 -13.4100 -13.3936 -13.3936 -1.9882 -1.9882 -0.3912 -0.3912 3.0228 3.0228 4.3899 4.3899 4.7759 4.7759 4.9481 4.9481 5.1065 5.1065 5.2982 5.2982 5.4293 5.4293 5.4565 5.4565 5.9472 5.9472 6.3669 6.3669 6.5637 6.5637 6.6531 6.6531 6.8898 6.8898 7.2300 7.2300 7.6752 7.6752 9.2879 9.2879 9.5665 9.5665 10.0945 10.0945 11.3361 11.3361 11.3902 11.3902 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 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 ( 4411 PWs) bands (ev): -32.5397 -32.5397 -32.5296 -32.5296 -13.8509 -13.8509 -13.8173 -13.8173 -13.5008 -13.5008 -13.4664 -13.4664 -13.4291 -13.4291 -13.3988 -13.3988 -1.4489 -1.4489 -0.3050 -0.3050 3.5054 3.5054 4.0061 4.0061 4.1156 4.1156 4.9397 4.9397 5.1760 5.1760 5.2184 5.2184 5.5900 5.5900 5.6628 5.6628 5.6835 5.6835 6.2125 6.2125 6.3833 6.3833 6.4897 6.4897 6.5684 6.5684 7.1862 7.1862 8.0083 8.0083 8.6061 8.6061 8.9282 8.9282 9.6504 9.6504 10.9088 10.9088 11.3775 11.3775 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 0.8346 0.8346 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 0.1719 ( 4415 PWs) bands (ev): -32.5397 -32.5397 -32.5296 -32.5296 -13.8509 -13.8509 -13.8176 -13.8176 -13.5008 -13.5008 -13.4666 -13.4666 -13.4287 -13.4287 -13.3989 -13.3989 -1.4191 -1.4191 -0.3372 -0.3372 3.2777 3.2777 4.0122 4.0122 4.3915 4.3915 4.9514 4.9514 5.1099 5.1099 5.3321 5.3321 5.4445 5.4445 5.6575 5.6575 5.7858 5.7858 6.1784 6.1784 6.3968 6.3968 6.5183 6.5183 6.6021 6.6021 7.0967 7.0967 8.0345 8.0345 8.4766 8.4766 9.2076 9.2076 9.2719 9.2719 11.2929 11.2929 11.6676 11.6676 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 0.4223 0.4223 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 ( 4428 PWs) bands (ev): -32.5337 -32.5337 -32.5337 -32.5337 -13.8452 -13.8452 -13.8383 -13.8383 -13.5046 -13.5046 -13.4715 -13.4715 -13.4302 -13.4302 -13.4042 -13.4042 -0.7277 -0.7277 -0.7266 -0.7266 3.6899 3.6899 3.7020 3.7020 4.3615 4.3615 4.3724 4.3724 5.3061 5.3061 5.3251 5.3251 5.5869 5.5869 5.6515 5.6515 5.9210 5.9210 5.9583 5.9583 6.3347 6.3347 6.3529 6.3529 6.6337 6.6337 6.6661 6.6661 8.3870 8.3870 8.4185 8.4185 9.1335 9.1335 9.1471 9.1471 11.1271 11.1271 11.1301 11.1301 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 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 0.1719 ( 4418 PWs) bands (ev): -32.5337 -32.5337 -32.5337 -32.5337 -13.8453 -13.8453 -13.8383 -13.8383 -13.5048 -13.5048 -13.4716 -13.4716 -13.4300 -13.4300 -13.4040 -13.4040 -0.7170 -0.7170 -0.7158 -0.7158 3.4679 3.4679 3.4790 3.4790 4.5937 4.5937 4.6050 4.6050 5.3721 5.3721 5.4000 5.4000 5.5446 5.5446 5.5828 5.5828 5.8913 5.8913 5.9110 5.9110 6.3428 6.3428 6.3544 6.3544 6.7765 6.7765 6.8044 6.8044 8.3717 8.3717 8.3885 8.3885 8.8394 8.8394 8.8419 8.8419 11.4317 11.4317 11.4364 11.4364 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 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 ( 4418 PWs) bands (ev): -32.5356 -32.5356 -32.5297 -32.5297 -13.8534 -13.8534 -13.8331 -13.8331 -13.5116 -13.5116 -13.4636 -13.4636 -13.4505 -13.4505 -13.4088 -13.4088 -0.9408 -0.9408 -0.1762 -0.1762 3.6842 3.6842 3.7240 3.7240 4.0524 4.0524 5.0148 5.0148 5.2693 5.2693 5.4223 5.4223 5.5821 5.5821 5.6913 5.6913 5.7501 5.7501 6.0939 6.0939 6.1980 6.1980 6.4014 6.4014 6.5961 6.5961 6.9634 6.9634 7.6768 7.6768 7.6907 7.6907 8.0276 8.0276 8.7076 8.7076 11.1060 11.1060 11.3051 11.3051 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 0.5498 0.5498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1719 ( 4437 PWs) bands (ev): -32.5356 -32.5356 -32.5298 -32.5298 -13.8534 -13.8534 -13.8332 -13.8332 -13.5118 -13.5118 -13.4637 -13.4637 -13.4504 -13.4504 -13.4088 -13.4088 -0.9181 -0.9181 -0.1913 -0.1913 3.6930 3.6930 3.7162 3.7162 3.9143 3.9143 4.8899 4.8899 5.3904 5.3904 5.5083 5.5083 5.5480 5.5480 5.6734 5.6734 5.8990 5.8990 6.0618 6.0618 6.2833 6.2833 6.4042 6.4042 6.5901 6.5901 6.8022 6.8022 7.6529 7.6529 7.8395 7.8395 8.2109 8.2109 8.5181 8.5181 11.1878 11.1878 11.8730 11.8730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 4458 PWs) bands (ev): -32.5317 -32.5317 -32.5317 -32.5317 -13.8526 -13.8526 -13.8455 -13.8455 -13.5134 -13.5134 -13.4763 -13.4763 -13.4460 -13.4460 -13.4161 -13.4161 -0.3766 -0.3766 -0.3750 -0.3750 3.4333 3.4333 3.4474 3.4474 4.6426 4.6426 4.6504 4.6504 5.4991 5.4991 5.5396 5.5396 5.6250 5.6250 5.6860 5.6860 5.8786 5.8786 5.9177 5.9177 6.3280 6.3280 6.3337 6.3337 6.6079 6.6079 6.6547 6.6547 7.4515 7.4515 7.4565 7.4565 8.0589 8.0589 8.0635 8.0635 11.0540 11.0540 11.0590 11.0590 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 0.1085 0.1085 0.0801 0.0801 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1719 ( 4440 PWs) bands (ev): -32.5317 -32.5317 -32.5317 -32.5317 -13.8526 -13.8526 -13.8455 -13.8455 -13.5134 -13.5134 -13.4761 -13.4761 -13.4461 -13.4461 -13.4161 -13.4161 -0.3684 -0.3684 -0.3667 -0.3667 3.4073 3.4073 3.4239 3.4239 4.5640 4.5640 4.5668 4.5668 5.5411 5.5411 5.5998 5.5998 5.6788 5.6788 5.7103 5.7103 5.8405 5.8405 5.8839 5.8839 6.3601 6.3601 6.3746 6.3746 6.6302 6.6302 6.6789 6.6789 7.5147 7.5147 7.5161 7.5161 7.9793 7.9793 7.9861 7.9861 11.4565 11.4565 11.4567 11.4567 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 0.9769 0.9769 0.9626 0.9626 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4440 PWs) bands (ev): -32.5307 -32.5307 -32.5307 -32.5307 -13.8539 -13.8539 -13.8539 -13.8539 -13.5022 -13.5022 -13.5022 -13.5022 -13.4326 -13.4326 -13.4326 -13.4326 -0.1579 -0.1579 -0.1579 -0.1579 3.1937 3.1937 3.1937 3.1937 4.8464 4.8464 4.8464 4.8464 5.5485 5.5485 5.5485 5.5485 5.7005 5.7005 5.7005 5.7005 5.9345 5.9345 5.9345 5.9345 6.5547 6.5547 6.5547 6.5547 6.6290 6.6290 6.6290 6.6290 6.9147 6.9147 6.9147 6.9147 7.6556 7.6556 7.6556 7.6556 10.6917 10.6917 10.6917 10.6917 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 k =-0.5000-0.5000 0.1719 ( 4436 PWs) bands (ev): -32.5307 -32.5307 -32.5307 -32.5307 -13.8538 -13.8538 -13.8538 -13.8538 -13.5021 -13.5021 -13.5021 -13.5021 -13.4327 -13.4327 -13.4327 -13.4327 -0.1515 -0.1515 -0.1515 -0.1515 3.1990 3.1990 3.1990 3.1990 4.7642 4.7642 4.7642 4.7642 5.6315 5.6315 5.6315 5.6315 5.6734 5.6734 5.6734 5.6734 5.9068 5.9068 5.9068 5.9068 6.4726 6.4726 6.4726 6.4726 6.6296 6.6296 6.6296 6.6296 6.9988 6.9988 6.9988 6.9988 7.6417 7.6417 7.6417 7.6417 11.4165 11.4165 11.4165 11.4165 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 the Fermi energy is 8.0303 ev ! total energy = -377.48670239 Ry Harris-Foulkes estimate = -377.48670240 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -145.48236975 Ry hartree contribution = 108.37749021 Ry xc contribution = -122.61669901 Ry ewald contribution = -217.76462360 Ry smearing contrib. (-TS) = -0.00050023 Ry convergence has been achieved in 15 iterations Writing output data file CaNiGeH.save init_run : 1.16s CPU 1.28s WALL ( 1 calls) electrons : 46.66s CPU 48.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.85s CPU 0.89s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 39.81s CPU 41.07s WALL ( 15 calls) sum_band : 5.52s CPU 5.59s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 16 calls) v_h : 0.02s CPU 0.00s WALL ( 16 calls) v_xc : 0.04s CPU 0.05s WALL ( 16 calls) newd : 1.25s CPU 1.28s WALL ( 16 calls) mix_rho : 0.05s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 620 calls) cegterg : 38.15s CPU 38.59s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.37s WALL ( 300 calls) addusdens : 0.80s CPU 0.79s WALL ( 15 calls) Called by *egterg: h_psi : 19.88s CPU 20.16s WALL ( 1813 calls) s_psi : 1.61s CPU 1.73s WALL ( 1813 calls) g_psi : 0.08s CPU 0.06s WALL ( 1493 calls) cdiaghg : 12.77s CPU 12.92s WALL ( 1793 calls) cegterg:over : 1.48s CPU 1.49s WALL ( 1493 calls) cegterg:upda : 1.34s CPU 1.36s WALL ( 1493 calls) cegterg:last : 0.60s CPU 0.55s WALL ( 341 calls) cdiaghg:chol : 0.81s CPU 0.75s WALL ( 1793 calls) cdiaghg:inve : 0.40s CPU 0.48s WALL ( 1793 calls) cdiaghg:para : 0.81s CPU 0.81s WALL ( 3586 calls) Called by h_psi: h_psi:vloc : 15.99s CPU 16.19s WALL ( 1813 calls) h_psi:vnl : 3.81s CPU 3.90s WALL ( 1813 calls) add_vuspsi : 2.07s CPU 1.99s WALL ( 1813 calls) General routines calbec : 2.29s CPU 2.43s WALL ( 2113 calls) fft : 0.15s CPU 0.14s WALL ( 480 calls) ffts : 0.01s CPU 0.02s WALL ( 124 calls) fftw : 17.18s CPU 17.56s WALL ( 255584 calls) interpolate : 0.03s CPU 0.05s WALL ( 124 calls) Parallel routines fft_scatter : 7.31s CPU 7.46s WALL ( 256188 calls) PWSCF : 51.04s CPU 54.16s WALL This run was terminated on: 16:39:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=