Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:52 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 56 28 8 3534 1262 200 Max 57 29 9 3541 1289 209 Sum 2025 1033 293 127303 46019 7281 bravais-lattice index = 14 lattice parameter (alat) = 7.9576 a.u. unit-cell volume = 935.0620 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 7.957636 celldm(2)= 1.000000 celldm(3)= 1.855616 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 1.855616 ) 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 0.538905 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Sb 5.00 121.76000 Sb( 1.00) Sc 11.00 44.95590 Sc( 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 0.1796348), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1796348), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1796348), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1796348), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1796348), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1796348), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1796348), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1796348), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1796348), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1796348), 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: 127303 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 46019 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 352, 64) NL pseudopotentials 0.55 Mb ( 176, 204) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3536) G-vector shells 0.01 Mb ( 1718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 352, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 53.98858, renormalised to 54.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 34.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 7.2 secs total energy = -430.79816439 Ry Harris-Foulkes estimate = -431.69161642 Ry estimated scf accuracy < 1.05231763 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 8.1 total cpu time spent up to now is 13.4 secs total energy = -429.91692934 Ry Harris-Foulkes estimate = -435.47069403 Ry estimated scf accuracy < 27.51654059 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 7.6 total cpu time spent up to now is 19.5 secs total energy = -431.71368631 Ry Harris-Foulkes estimate = -431.87345703 Ry estimated scf accuracy < 0.96542093 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 1.2 total cpu time spent up to now is 22.2 secs total energy = -431.61590479 Ry Harris-Foulkes estimate = -431.72951222 Ry estimated scf accuracy < 0.54109840 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 5.6 total cpu time spent up to now is 26.0 secs total energy = -431.68686955 Ry Harris-Foulkes estimate = -431.68588032 Ry estimated scf accuracy < 0.00827670 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.53E-05, avg # of iterations = 15.1 total cpu time spent up to now is 33.6 secs total energy = -431.71730043 Ry Harris-Foulkes estimate = -431.72137017 Ry estimated scf accuracy < 0.04665070 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.53E-05, avg # of iterations = 3.5 total cpu time spent up to now is 36.8 secs total energy = -431.71526097 Ry Harris-Foulkes estimate = -431.71826787 Ry estimated scf accuracy < 0.01097257 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 6.0 total cpu time spent up to now is 41.7 secs total energy = -431.71905134 Ry Harris-Foulkes estimate = -431.72124602 Ry estimated scf accuracy < 0.04198775 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 1.1 total cpu time spent up to now is 44.4 secs total energy = -431.71535469 Ry Harris-Foulkes estimate = -431.71931398 Ry estimated scf accuracy < 0.02329318 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 5.5 total cpu time spent up to now is 48.5 secs total energy = -431.71826606 Ry Harris-Foulkes estimate = -431.71861232 Ry estimated scf accuracy < 0.00586104 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 51.1 secs total energy = -431.71808749 Ry Harris-Foulkes estimate = -431.71835494 Ry estimated scf accuracy < 0.00277921 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-06, avg # of iterations = 1.1 total cpu time spent up to now is 53.7 secs total energy = -431.71813875 Ry Harris-Foulkes estimate = -431.71818564 Ry estimated scf accuracy < 0.00040451 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-07, avg # of iterations = 6.9 total cpu time spent up to now is 58.2 secs total energy = -431.71826795 Ry Harris-Foulkes estimate = -431.71828091 Ry estimated scf accuracy < 0.00014333 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.5 total cpu time spent up to now is 61.1 secs total energy = -431.71827243 Ry Harris-Foulkes estimate = -431.71827390 Ry estimated scf accuracy < 0.00004453 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-08, avg # of iterations = 4.9 total cpu time spent up to now is 64.5 secs total energy = -431.71827244 Ry Harris-Foulkes estimate = -431.71827587 Ry estimated scf accuracy < 0.00004120 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-08, avg # of iterations = 1.2 total cpu time spent up to now is 67.2 secs total energy = -431.71827292 Ry Harris-Foulkes estimate = -431.71827351 Ry estimated scf accuracy < 0.00002022 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 4.5 total cpu time spent up to now is 70.6 secs total energy = -431.71827457 Ry Harris-Foulkes estimate = -431.71827507 Ry estimated scf accuracy < 0.00000621 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 6.3 total cpu time spent up to now is 74.6 secs total energy = -431.71827562 Ry Harris-Foulkes estimate = -431.71827564 Ry estimated scf accuracy < 0.00000090 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 6.7 total cpu time spent up to now is 79.3 secs total energy = -431.71827595 Ry Harris-Foulkes estimate = -431.71827595 Ry estimated scf accuracy < 0.00000032 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-10, avg # of iterations = 2.4 total cpu time spent up to now is 82.2 secs total energy = -431.71827599 Ry Harris-Foulkes estimate = -431.71827596 Ry estimated scf accuracy < 0.00000031 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-10, avg # of iterations = 1.1 total cpu time spent up to now is 84.8 secs total energy = -431.71827596 Ry Harris-Foulkes estimate = -431.71827600 Ry estimated scf accuracy < 0.00000050 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-10, avg # of iterations = 2.8 total cpu time spent up to now is 87.8 secs total energy = -431.71827594 Ry Harris-Foulkes estimate = -431.71827598 Ry estimated scf accuracy < 0.00000038 Ry iteration # 23 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 90.6 secs total energy = -431.71827594 Ry Harris-Foulkes estimate = -431.71827595 Ry estimated scf accuracy < 0.00000013 Ry iteration # 24 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 3.9 total cpu time spent up to now is 93.8 secs total energy = -431.71827594 Ry Harris-Foulkes estimate = -431.71827595 Ry estimated scf accuracy < 0.00000005 Ry iteration # 25 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-11, avg # of iterations = 5.3 total cpu time spent up to now is 97.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5677 PWs) bands (ev): -39.8545 -39.8545 -39.8491 -39.8491 -39.3604 -39.3604 -39.2421 -39.2421 -18.8370 -18.8370 -18.8181 -18.8181 -18.4598 -18.4598 -18.3581 -18.3581 -18.3453 -18.3453 -18.2952 -18.2952 -18.2785 -18.2785 -18.1874 -18.1874 -18.0188 -18.0188 -17.8087 -17.8087 -17.7325 -17.7325 -17.5834 -17.5834 -0.5272 -0.5272 0.2807 0.2807 5.1772 5.1772 7.4045 7.4045 7.9985 7.9985 8.2055 8.2055 8.5296 8.5296 8.6177 8.6177 8.9282 8.9282 9.1103 9.1103 9.3385 9.3385 9.8019 9.8019 10.3870 10.3870 10.7913 10.7913 10.8005 10.8005 11.1871 11.1872 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 k = 0.0000 0.0000 0.1796 ( 5730 PWs) bands (ev): -39.8544 -39.8544 -39.8493 -39.8493 -39.3604 -39.3604 -39.2421 -39.2421 -18.8382 -18.8382 -18.8168 -18.8168 -18.4588 -18.4588 -18.3643 -18.3643 -18.3401 -18.3401 -18.3087 -18.3087 -18.2582 -18.2582 -18.1943 -18.1943 -18.0188 -18.0188 -17.8089 -17.8089 -17.7331 -17.7331 -17.5834 -17.5834 -0.3624 -0.3624 0.0678 0.0678 5.5483 5.5483 6.6030 6.6030 7.9484 7.9484 8.2150 8.2150 8.6164 8.6164 8.7948 8.7948 8.9844 8.9844 9.3054 9.3054 9.8169 9.8169 10.0048 10.0048 10.0241 10.0241 10.5679 10.5679 10.6153 10.6153 11.0901 11.0901 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 0.9359 0.9359 0.7798 0.7798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 5722 PWs) bands (ev): -39.8540 -39.8540 -39.8493 -39.8493 -39.3524 -39.3524 -39.2499 -39.2499 -18.8370 -18.8370 -18.8207 -18.8207 -18.4417 -18.4417 -18.3612 -18.3612 -18.3486 -18.3486 -18.2935 -18.2935 -18.2749 -18.2749 -18.1965 -18.1965 -17.9924 -17.9924 -17.8107 -17.8107 -17.7477 -17.7477 -17.6156 -17.6156 -0.3502 -0.3502 0.3847 0.3847 5.3823 5.3823 7.1759 7.1759 7.2268 7.2268 7.5303 7.5303 8.0606 8.0606 8.5112 8.5112 8.8448 8.8448 9.4812 9.4812 9.9370 9.9370 10.1111 10.1111 10.5851 10.5851 10.5931 10.5931 10.7804 10.7805 11.1006 11.1006 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 0.9995 0.9995 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1796 ( 5728 PWs) bands (ev): -39.8539 -39.8539 -39.8495 -39.8495 -39.3524 -39.3524 -39.2499 -39.2499 -18.8380 -18.8380 -18.8195 -18.8195 -18.4409 -18.4409 -18.3656 -18.3656 -18.3439 -18.3439 -18.3048 -18.3048 -18.2600 -18.2600 -18.2011 -18.2011 -17.9924 -17.9924 -17.8106 -17.8106 -17.7481 -17.7481 -17.6156 -17.6156 -0.1983 -0.1983 0.1956 0.1956 5.6777 5.6777 6.4939 6.4939 7.2408 7.2408 7.7514 7.7514 8.0625 8.0625 8.5726 8.5726 8.9724 8.9724 9.6083 9.6083 9.9176 9.9176 9.9962 9.9962 10.5435 10.5435 10.5571 10.5571 10.8974 10.8974 11.2658 11.2658 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 0.9999 0.9999 0.9648 0.9648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 5748 PWs) bands (ev): -39.8527 -39.8527 -39.8500 -39.8500 -39.3306 -39.3306 -39.2714 -39.2714 -18.8363 -18.8363 -18.8267 -18.8267 -18.3985 -18.3985 -18.3666 -18.3666 -18.3503 -18.3503 -18.2960 -18.2960 -18.2656 -18.2656 -18.2226 -18.2226 -17.9185 -17.9185 -17.8125 -17.8125 -17.7802 -17.7802 -17.7009 -17.7009 0.0987 0.0987 0.5803 0.5803 5.7146 5.7146 5.8837 5.8837 6.2805 6.2805 7.2930 7.2930 7.9486 7.9486 8.1398 8.1398 9.2070 9.2070 9.4961 9.4961 10.2965 10.2965 10.3240 10.3240 10.7066 10.7066 10.8317 10.8318 11.0826 11.0826 11.2084 11.2086 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1796 ( 5748 PWs) bands (ev): -39.8526 -39.8526 -39.8500 -39.8500 -39.3306 -39.3306 -39.2714 -39.2714 -18.8367 -18.8367 -18.8261 -18.8261 -18.3989 -18.3989 -18.3679 -18.3679 -18.3469 -18.3469 -18.3000 -18.3000 -18.2629 -18.2629 -18.2232 -18.2232 -17.9186 -17.9186 -17.8124 -17.8124 -17.7803 -17.7803 -17.7009 -17.7009 0.2057 0.2057 0.4688 0.4688 5.5110 5.5110 5.6927 5.6927 6.7267 6.7267 7.2982 7.2982 7.9551 7.9551 8.1727 8.1727 9.2559 9.2559 9.3188 9.3188 10.2148 10.2148 10.5500 10.5500 10.7716 10.7716 10.8356 10.8356 11.2539 11.2540 11.3526 11.3526 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5794 PWs) bands (ev): -39.8511 -39.8511 -39.8511 -39.8511 -39.3009 -39.3009 -39.3009 -39.3009 -18.8329 -18.8329 -18.8329 -18.8329 -18.3742 -18.3742 -18.3742 -18.3742 -18.3204 -18.3204 -18.3204 -18.3204 -18.2509 -18.2509 -18.2509 -18.2509 -17.8161 -17.8161 -17.8161 -17.8161 -17.8015 -17.8015 -17.8015 -17.8015 0.5288 0.5288 0.5288 0.5288 5.3573 5.3573 5.3573 5.3573 6.7837 6.7837 6.7837 6.7837 7.9349 7.9349 7.9349 7.9349 9.4311 9.4311 9.4311 9.4311 10.5110 10.5110 10.5110 10.5110 10.6994 10.6994 10.6995 10.6995 11.6584 11.6585 11.6586 11.6587 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1796 ( 5752 PWs) bands (ev): -39.8511 -39.8511 -39.8511 -39.8511 -39.3009 -39.3009 -39.3009 -39.3009 -18.8327 -18.8327 -18.8327 -18.8327 -18.3743 -18.3743 -18.3743 -18.3743 -18.3201 -18.3201 -18.3201 -18.3201 -18.2512 -18.2512 -18.2512 -18.2512 -17.8161 -17.8161 -17.8161 -17.8161 -17.8013 -17.8013 -17.8013 -17.8013 0.5403 0.5403 0.5403 0.5403 5.1486 5.1486 5.1486 5.1486 7.0874 7.0874 7.0874 7.0874 7.9566 7.9566 7.9566 7.9566 9.3027 9.3027 9.3027 9.3027 10.6717 10.6717 10.6717 10.6718 10.8116 10.8116 10.8116 10.8116 11.4721 11.4725 11.4732 11.4732 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 5745 PWs) bands (ev): -39.8535 -39.8535 -39.8494 -39.8494 -39.3454 -39.3454 -39.2566 -39.2566 -18.8373 -18.8373 -18.8230 -18.8230 -18.4339 -18.4339 -18.3647 -18.3647 -18.3518 -18.3518 -18.2957 -18.2957 -18.2704 -18.2704 -18.2068 -18.2068 -17.9672 -17.9672 -17.8061 -17.8061 -17.7782 -17.7782 -17.6207 -17.6207 -0.1884 -0.1884 0.4755 0.4755 5.5780 5.5780 6.9271 6.9271 7.1966 7.1966 7.4155 7.4155 7.4952 7.4952 7.7626 7.7626 9.1655 9.1655 9.4642 9.4642 10.0318 10.0318 10.1895 10.1895 10.8034 10.8034 10.8414 10.8414 10.8769 10.8769 10.9481 10.9481 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 0.6676 0.6676 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 0.1796 ( 5755 PWs) bands (ev): -39.8534 -39.8534 -39.8496 -39.8496 -39.3454 -39.3454 -39.2566 -39.2566 -18.8381 -18.8381 -18.8221 -18.8221 -18.4338 -18.4338 -18.3669 -18.3669 -18.3483 -18.3483 -18.3027 -18.3027 -18.2620 -18.2620 -18.2095 -18.2095 -17.9673 -17.9673 -17.8061 -17.8061 -17.7785 -17.7785 -17.6207 -17.6207 -0.0498 -0.0498 0.3088 0.3088 5.8000 5.8000 6.4235 6.4235 7.2329 7.2329 7.4259 7.4259 7.6097 7.6097 7.8636 7.8636 9.1503 9.1503 9.6529 9.6529 9.8963 9.8963 10.0242 10.0242 10.8422 10.8422 10.9163 10.9163 11.0149 11.0149 11.2580 11.2580 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 0.7783 0.7783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 5749 PWs) bands (ev): -39.8523 -39.8523 -39.8499 -39.8499 -39.3265 -39.3265 -39.2752 -39.2752 -18.8369 -18.8369 -18.8286 -18.8286 -18.4080 -18.4080 -18.3709 -18.3709 -18.3564 -18.3564 -18.3083 -18.3083 -18.2615 -18.2615 -18.2321 -18.2321 -17.9153 -17.9153 -17.8323 -17.8323 -17.7807 -17.7807 -17.6546 -17.6546 0.2165 0.2165 0.6432 0.6432 5.8676 5.8676 6.0221 6.0221 6.3338 6.3338 7.2453 7.2453 7.5229 7.5229 7.6862 7.6862 9.3148 9.3148 9.3775 9.3775 9.9505 9.9505 10.2782 10.2783 10.5786 10.5786 11.0253 11.0254 11.3163 11.3163 11.3355 11.3356 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 0.9987 0.9987 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 0.1796 ( 5759 PWs) bands (ev): -39.8522 -39.8522 -39.8500 -39.8500 -39.3265 -39.3265 -39.2752 -39.2752 -18.8373 -18.8373 -18.8281 -18.8281 -18.4097 -18.4097 -18.3695 -18.3695 -18.3550 -18.3550 -18.3085 -18.3085 -18.2635 -18.2635 -18.2313 -18.2313 -17.9153 -17.9153 -17.8323 -17.8323 -17.7807 -17.7807 -17.6546 -17.6546 0.3110 0.3110 0.5459 0.5459 5.6712 5.6712 5.8190 5.8190 6.7856 6.7856 7.2633 7.2633 7.5346 7.5346 7.6051 7.6051 9.3267 9.3267 9.3656 9.3656 10.0295 10.0295 10.3445 10.3445 10.6821 10.6821 11.1207 11.1207 11.2420 11.2421 11.4707 11.4708 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 0.7038 0.7038 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 ( 5752 PWs) bands (ev): -39.8509 -39.8509 -39.8509 -39.8509 -39.3007 -39.3007 -39.3007 -39.3007 -18.8344 -18.8344 -18.8338 -18.8338 -18.3804 -18.3804 -18.3786 -18.3786 -18.3437 -18.3437 -18.3393 -18.3393 -18.2540 -18.2540 -18.2488 -18.2488 -17.8780 -17.8780 -17.8707 -17.8707 -17.7215 -17.7215 -17.7175 -17.7175 0.5950 0.5950 0.5956 0.5956 5.5221 5.5221 5.5330 5.5330 6.7984 6.7984 6.9060 6.9060 7.5439 7.5439 7.6589 7.6589 9.3476 9.3476 9.3511 9.3511 10.1508 10.1508 10.1524 10.1524 10.7386 10.7386 10.7406 10.7406 11.5890 11.5892 11.5989 11.5990 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 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1796 ( 5750 PWs) bands (ev): -39.8509 -39.8509 -39.8509 -39.8509 -39.3007 -39.3007 -39.3007 -39.3007 -18.8344 -18.8344 -18.8337 -18.8337 -18.3839 -18.3839 -18.3773 -18.3773 -18.3457 -18.3457 -18.3333 -18.3333 -18.2566 -18.2566 -18.2482 -18.2482 -17.8780 -17.8780 -17.8705 -17.8705 -17.7215 -17.7215 -17.7175 -17.7175 0.6033 0.6033 0.6040 0.6040 5.3508 5.3508 5.3564 5.3564 7.0573 7.0573 7.1423 7.1423 7.5099 7.5099 7.6213 7.6213 9.3339 9.3339 9.3449 9.3449 10.2748 10.2748 10.2797 10.2797 10.8384 10.8384 10.8458 10.8458 11.3363 11.3364 11.3435 11.3435 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 5761 PWs) bands (ev): -39.8513 -39.8513 -39.8500 -39.8500 -39.3153 -39.3153 -39.2857 -39.2857 -18.8378 -18.8378 -18.8329 -18.8329 -18.4199 -18.4199 -18.3804 -18.3804 -18.3640 -18.3640 -18.3444 -18.3444 -18.2558 -18.2558 -18.2459 -18.2459 -17.9123 -17.9123 -17.8834 -17.8834 -17.7083 -17.7083 -17.6227 -17.6227 0.4984 0.4984 0.7587 0.7587 5.9308 5.9308 6.1779 6.1779 6.5548 6.5548 6.7043 6.7043 7.1526 7.1526 7.6126 7.6126 9.1765 9.1765 9.3410 9.3410 9.4548 9.4548 10.0387 10.0387 10.4170 10.4171 11.0137 11.0137 11.3406 11.3406 11.7038 11.7040 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 0.5471 0.5471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1796 ( 5761 PWs) bands (ev): -39.8513 -39.8513 -39.8500 -39.8500 -39.3153 -39.3153 -39.2857 -39.2857 -18.8380 -18.8380 -18.8327 -18.8327 -18.4223 -18.4223 -18.3780 -18.3780 -18.3658 -18.3658 -18.3404 -18.3404 -18.2602 -18.2602 -18.2437 -18.2437 -17.9123 -17.9123 -17.8833 -17.8833 -17.7083 -17.7083 -17.6227 -17.6227 0.5560 0.5560 0.7022 0.7022 5.8299 5.8299 6.1461 6.1461 6.4536 6.4536 6.8612 6.8612 7.2212 7.2212 7.4808 7.4808 9.2829 9.2829 9.4070 9.4070 9.7702 9.7702 10.0784 10.0784 10.3232 10.3232 10.8422 10.8422 11.4900 11.4900 11.7750 11.7752 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 0.0613 0.0613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 5758 PWs) bands (ev): -39.8505 -39.8505 -39.8504 -39.8504 -39.3003 -39.3003 -39.3003 -39.3003 -18.8370 -18.8370 -18.8364 -18.8364 -18.4056 -18.4056 -18.4051 -18.4051 -18.3660 -18.3660 -18.3654 -18.3654 -18.2529 -18.2529 -18.2510 -18.2510 -17.9079 -17.9079 -17.9038 -17.9038 -17.6446 -17.6446 -17.6431 -17.6431 0.7389 0.7389 0.7396 0.7396 5.8255 5.8255 5.8452 5.8452 6.7453 6.7453 6.9477 6.9477 7.2235 7.2235 7.4310 7.4310 9.1388 9.1388 9.1446 9.1446 9.5917 9.5917 9.5981 9.5981 10.5973 10.5973 10.5998 10.5998 11.6591 11.6592 11.6724 11.6724 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 k = 0.3333-0.5000 0.1796 ( 5760 PWs) bands (ev): -39.8505 -39.8505 -39.8504 -39.8504 -39.3003 -39.3003 -39.3003 -39.3003 -18.8371 -18.8371 -18.8364 -18.8364 -18.4097 -18.4097 -18.4056 -18.4056 -18.3655 -18.3655 -18.3594 -18.3594 -18.2549 -18.2549 -18.2509 -18.2509 -17.9079 -17.9079 -17.9037 -17.9037 -17.6446 -17.6446 -17.6431 -17.6431 0.7405 0.7405 0.7413 0.7413 5.8229 5.8229 5.8407 5.8407 6.6962 6.6962 6.7288 6.7288 7.3416 7.3416 7.4112 7.4112 9.2790 9.2790 9.2870 9.2870 9.7924 9.7924 9.7949 9.7949 10.4195 10.4195 10.4264 10.4264 11.6759 11.6760 11.6845 11.6846 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 k =-0.5000-0.5000 0.0000 ( 5792 PWs) bands (ev): -39.8502 -39.8502 -39.8502 -39.8502 -39.3001 -39.3001 -39.3001 -39.3001 -18.8381 -18.8381 -18.8381 -18.8381 -18.4243 -18.4243 -18.4243 -18.4243 -18.3705 -18.3705 -18.3705 -18.3705 -18.2522 -18.2522 -18.2522 -18.2522 -17.9145 -17.9145 -17.9145 -17.9145 -17.6147 -17.6147 -17.6147 -17.6147 0.8179 0.8179 0.8179 0.8179 5.8620 5.8620 5.8620 5.8620 6.9469 6.9469 6.9469 6.9469 7.3136 7.3136 7.3136 7.3136 9.1013 9.1013 9.1013 9.1013 9.2255 9.2255 9.2255 9.2255 10.5072 10.5072 10.5072 10.5072 11.7754 11.7755 11.7755 11.7756 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 k =-0.5000-0.5000 0.1796 ( 5768 PWs) bands (ev): -39.8502 -39.8502 -39.8502 -39.8502 -39.3001 -39.3001 -39.3001 -39.3001 -18.8381 -18.8381 -18.8381 -18.8381 -18.4262 -18.4262 -18.4262 -18.4262 -18.3677 -18.3677 -18.3677 -18.3677 -18.2529 -18.2529 -18.2529 -18.2529 -17.9144 -17.9144 -17.9144 -17.9144 -17.6146 -17.6146 -17.6146 -17.6146 0.8159 0.8159 0.8159 0.8159 6.0138 6.0138 6.0138 6.0138 6.6365 6.6365 6.6365 6.6365 7.3154 7.3154 7.3154 7.3154 9.1427 9.1427 9.1427 9.1427 9.5817 9.5817 9.5817 9.5817 10.3229 10.3229 10.3229 10.3229 11.8109 11.8109 11.8110 11.8112 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 the Fermi energy is 10.0413 ev ! total energy = -431.71827594 Ry Harris-Foulkes estimate = -431.71827595 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -165.80135063 Ry hartree contribution = 98.04409073 Ry xc contribution = -94.83441914 Ry ewald contribution = -269.12615030 Ry smearing contrib. (-TS) = -0.00044660 Ry convergence has been achieved in 25 iterations Writing output data file Sc2Sb.save init_run : 1.66s CPU 1.81s WALL ( 1 calls) electrons : 89.57s CPU 93.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.13s CPU 1.19s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 73.15s CPU 74.19s WALL ( 25 calls) sum_band : 12.93s CPU 14.40s WALL ( 25 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 26 calls) v_h : 0.02s CPU 0.01s WALL ( 26 calls) v_xc : 0.13s CPU 0.14s WALL ( 26 calls) newd : 3.23s CPU 4.86s WALL ( 26 calls) mix_rho : 0.13s CPU 0.13s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.30s WALL ( 1020 calls) cegterg : 68.28s CPU 69.13s WALL ( 500 calls) Called by sum_band: sum_band:bec : 3.30s CPU 3.28s WALL ( 500 calls) addusdens : 1.72s CPU 3.07s WALL ( 25 calls) Called by *egterg: h_psi : 37.23s CPU 37.81s WALL ( 2713 calls) s_psi : 3.69s CPU 3.78s WALL ( 2713 calls) g_psi : 0.10s CPU 0.10s WALL ( 2193 calls) cdiaghg : 19.82s CPU 20.02s WALL ( 2693 calls) cegterg:over : 2.70s CPU 2.66s WALL ( 2193 calls) cegterg:upda : 2.62s CPU 2.56s WALL ( 2193 calls) cegterg:last : 0.89s CPU 0.96s WALL ( 543 calls) cdiaghg:chol : 1.27s CPU 1.18s WALL ( 2693 calls) cdiaghg:inve : 0.74s CPU 0.74s WALL ( 2693 calls) cdiaghg:para : 1.14s CPU 1.24s WALL ( 5386 calls) Called by h_psi: h_psi:vloc : 29.30s CPU 29.69s WALL ( 2713 calls) h_psi:vnl : 7.76s CPU 7.95s WALL ( 2713 calls) add_vuspsi : 4.14s CPU 4.26s WALL ( 2713 calls) General routines calbec : 4.93s CPU 5.02s WALL ( 3213 calls) fft : 0.42s CPU 0.44s WALL ( 790 calls) ffts : 0.05s CPU 0.04s WALL ( 204 calls) fftw : 32.05s CPU 32.50s WALL ( 396068 calls) interpolate : 0.12s CPU 0.12s WALL ( 204 calls) Parallel routines fft_scatter : 13.03s CPU 13.01s WALL ( 397062 calls) PWSCF : 1m34.34s CPU 1m39.57s WALL This run was terminated on: 21:13:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=