Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:29 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 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 71 36 10 1817 652 104 Max 72 37 11 1820 662 107 Sum 2561 1305 377 65431 23651 3799 bravais-lattice index = 14 lattice parameter (alat) = 8.9384 a.u. unit-cell volume = 480.1157 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 8.938404 celldm(2)= 1.000000 celldm(3)= 0.672304 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 0.672304 ) 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 1.487421 ) PseudoPot. # 1 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 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2124888), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4249775), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6374663), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.2124888), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.4249775), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.6374663), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.2124888), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.4249775), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.6374663), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.2124888), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.4249775), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.6374663), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.2124888), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.4249775), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.6374663), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.2124888), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.4249775), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.6374663), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 65431 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 23651 G-vectors FFT dimensions: ( 45, 45, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 172, 52) NL pseudopotentials 0.18 Mb ( 86, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1819) G-vector shells 0.01 Mb ( 886) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 172, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000014 0.000000 Initial potential from superposition of free atoms starting charge 43.98975, renormalised to 44.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 19.3 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.52E-05, avg # of iterations = 9.7 total cpu time spent up to now is 8.4 secs total energy = -391.34901648 Ry Harris-Foulkes estimate = -391.36796186 Ry estimated scf accuracy < 0.04113334 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-05, avg # of iterations = 3.1 total cpu time spent up to now is 10.8 secs total energy = -391.35714593 Ry Harris-Foulkes estimate = -391.35965455 Ry estimated scf accuracy < 0.00469998 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 5.8 total cpu time spent up to now is 14.3 secs total energy = -391.35858174 Ry Harris-Foulkes estimate = -391.35858042 Ry estimated scf accuracy < 0.00031046 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-07, avg # of iterations = 6.9 total cpu time spent up to now is 17.9 secs total energy = -391.35859746 Ry Harris-Foulkes estimate = -391.35872659 Ry estimated scf accuracy < 0.00031830 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-07, avg # of iterations = 2.3 total cpu time spent up to now is 19.7 secs total energy = -391.35858392 Ry Harris-Foulkes estimate = -391.35862069 Ry estimated scf accuracy < 0.00006520 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 7.3 total cpu time spent up to now is 23.1 secs total energy = -391.35866452 Ry Harris-Foulkes estimate = -391.35873695 Ry estimated scf accuracy < 0.00036146 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 4.1 total cpu time spent up to now is 25.2 secs total energy = -391.35859331 Ry Harris-Foulkes estimate = -391.35867128 Ry estimated scf accuracy < 0.00018580 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 6.3 total cpu time spent up to now is 28.3 secs total energy = -391.35867711 Ry Harris-Foulkes estimate = -391.35868232 Ry estimated scf accuracy < 0.00007541 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 1.0 total cpu time spent up to now is 29.9 secs total energy = -391.35866189 Ry Harris-Foulkes estimate = -391.35867749 Ry estimated scf accuracy < 0.00006425 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 3.5 total cpu time spent up to now is 31.9 secs total energy = -391.35866561 Ry Harris-Foulkes estimate = -391.35866563 Ry estimated scf accuracy < 0.00001613 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-08, avg # of iterations = 5.6 total cpu time spent up to now is 34.5 secs total energy = -391.35866711 Ry Harris-Foulkes estimate = -391.35866829 Ry estimated scf accuracy < 0.00000553 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 5.7 total cpu time spent up to now is 36.9 secs total energy = -391.35866765 Ry Harris-Foulkes estimate = -391.35866780 Ry estimated scf accuracy < 0.00000116 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 6.5 total cpu time spent up to now is 39.8 secs total energy = -391.35866805 Ry Harris-Foulkes estimate = -391.35866805 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 8.7 total cpu time spent up to now is 44.0 secs total energy = -391.35866810 Ry Harris-Foulkes estimate = -391.35866810 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 2.2 total cpu time spent up to now is 45.8 secs total energy = -391.35866810 Ry Harris-Foulkes estimate = -391.35866810 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 6.0 total cpu time spent up to now is 48.5 secs total energy = -391.35866811 Ry Harris-Foulkes estimate = -391.35866811 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 1.3 total cpu time spent up to now is 50.1 secs total energy = -391.35866811 Ry Harris-Foulkes estimate = -391.35866811 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 1.0 total cpu time spent up to now is 51.7 secs total energy = -391.35866811 Ry Harris-Foulkes estimate = -391.35866811 Ry estimated scf accuracy < 0.00000006 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 2.0 total cpu time spent up to now is 53.5 secs total energy = -391.35866810 Ry Harris-Foulkes estimate = -391.35866811 Ry estimated scf accuracy < 0.00000007 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 1.7 total cpu time spent up to now is 55.2 secs total energy = -391.35866809 Ry Harris-Foulkes estimate = -391.35866810 Ry estimated scf accuracy < 0.00000005 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 6.7 total cpu time spent up to now is 58.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2921 PWs) bands (ev): -35.3728 -35.3728 -35.1068 -35.1068 -35.0834 -35.0834 -34.8718 -34.8718 -14.7151 -14.7151 -14.7139 -14.7139 -14.5478 -14.5478 -14.1480 -14.1480 -13.7966 -13.7966 -13.6833 -13.6833 -13.6350 -13.6350 -13.6340 -13.6340 -13.1807 -13.1807 -13.1805 -13.1805 -13.1782 -13.1782 -13.1502 -13.1502 8.0863 8.0863 11.2444 11.2444 11.5239 11.5239 11.6328 11.6328 12.1881 12.1881 14.6697 14.6697 14.7539 14.7539 14.7545 14.7545 14.9230 14.9230 14.9248 14.9248 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 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 0.2125 ( 2965 PWs) bands (ev): -35.3536 -35.3536 -35.1036 -35.1036 -35.0778 -35.0778 -34.8782 -34.8782 -14.6742 -14.6742 -14.6738 -14.6738 -14.5284 -14.5284 -14.1247 -14.1247 -13.8335 -13.8335 -13.7398 -13.7398 -13.6828 -13.6828 -13.6631 -13.6631 -13.2566 -13.2566 -13.2175 -13.2175 -13.2026 -13.2026 -13.1713 -13.1713 8.4790 8.4790 11.4640 11.4640 11.8590 11.8590 12.0014 12.0014 12.4474 12.4474 14.3269 14.3269 14.3382 14.3382 14.5799 14.5799 14.5910 14.5910 14.8217 14.8217 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 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 0.4250 ( 2942 PWs) bands (ev): -35.3059 -35.3059 -35.0989 -35.0989 -35.0653 -35.0653 -34.8945 -34.8945 -14.5745 -14.5745 -14.5716 -14.5716 -14.4828 -14.4828 -14.0746 -14.0746 -13.9353 -13.9353 -13.8377 -13.8377 -13.7862 -13.7862 -13.7413 -13.7413 -13.4035 -13.4035 -13.2955 -13.2955 -13.2808 -13.2808 -13.2334 -13.2334 9.5453 9.5453 12.0998 12.0998 12.4753 12.4753 12.8813 12.8813 13.0457 13.0457 13.5696 13.5696 13.5875 13.5875 14.0077 14.0077 14.0277 14.0277 15.2948 15.2948 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 0.9738 0.9738 0.9089 0.9089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6375 ( 2958 PWs) bands (ev): -35.2602 -35.2602 -35.1004 -35.1004 -35.0551 -35.0551 -34.9096 -34.9096 -14.4840 -14.4840 -14.4750 -14.4750 -14.4394 -14.4394 -14.0551 -14.0551 -14.0436 -14.0436 -13.8863 -13.8863 -13.8571 -13.8571 -13.8029 -13.8029 -13.5232 -13.5232 -13.3507 -13.3507 -13.3438 -13.3438 -13.3096 -13.3096 10.9659 10.9659 12.1903 12.1903 13.0137 13.0137 13.0914 13.0914 13.1125 13.1125 13.5959 13.5959 13.6353 13.6353 13.6478 13.6478 13.7136 13.7136 14.7221 14.7221 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 0.8432 0.8432 0.2292 0.2292 0.1057 0.1057 0.0009 0.0009 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 2944 PWs) bands (ev): -35.3470 -35.3470 -35.1248 -35.1248 -35.0717 -35.0717 -34.8935 -34.8935 -14.6865 -14.6865 -14.6079 -14.6079 -14.5325 -14.5325 -14.1249 -14.1249 -13.8175 -13.8175 -13.7757 -13.7757 -13.6187 -13.6187 -13.5817 -13.5817 -13.2590 -13.2590 -13.2497 -13.2497 -13.1707 -13.1707 -13.1611 -13.1611 8.4323 8.4323 11.3267 11.3267 11.4701 11.4701 11.8485 11.8485 12.2294 12.2294 14.2343 14.2343 14.6041 14.6041 14.6157 14.6157 14.8271 14.8271 15.0779 15.0779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2125 ( 2949 PWs) bands (ev): -35.3291 -35.3291 -35.1194 -35.1194 -35.0678 -35.0678 -34.8988 -34.8988 -14.6486 -14.6486 -14.5827 -14.5827 -14.5176 -14.5176 -14.1164 -14.1164 -13.8667 -13.8667 -13.8110 -13.8110 -13.6630 -13.6630 -13.6174 -13.6174 -13.3097 -13.3097 -13.2601 -13.2601 -13.2248 -13.2248 -13.1640 -13.1640 8.8063 8.8063 11.6600 11.6600 11.6872 11.6872 12.1500 12.1500 12.5256 12.5256 13.9751 13.9752 14.0497 14.0497 14.4939 14.4939 14.5057 14.5057 14.7639 14.7639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4250 ( 2948 PWs) bands (ev): -35.2849 -35.2849 -35.1091 -35.1091 -35.0592 -35.0592 -34.9127 -34.9127 -14.5588 -14.5588 -14.5267 -14.5267 -14.4840 -14.4840 -14.1035 -14.1035 -13.9990 -13.9990 -13.8852 -13.8852 -13.7370 -13.7370 -13.6819 -13.6819 -13.4216 -13.4216 -13.3077 -13.3077 -13.2951 -13.2951 -13.2142 -13.2142 9.8074 9.8074 12.1714 12.1714 12.4648 12.4648 12.6741 12.6741 13.1677 13.1677 13.4276 13.4276 13.4530 13.4530 13.8127 13.8127 13.9518 13.9518 14.7918 14.7918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6375 ( 2960 PWs) bands (ev): -35.2430 -35.2430 -35.1048 -35.1048 -35.0525 -35.0525 -34.9259 -34.9259 -14.4965 -14.4965 -14.4826 -14.4826 -14.4395 -14.4395 -14.1386 -14.1386 -14.0894 -14.0894 -13.9359 -13.9359 -13.7855 -13.7855 -13.6990 -13.6990 -13.5167 -13.5167 -13.3697 -13.3697 -13.3234 -13.3234 -13.2779 -13.2779 11.0973 11.0973 12.1875 12.1875 12.6282 12.6282 12.7699 12.7699 13.2072 13.2072 13.2294 13.2294 13.7146 13.7146 13.7369 13.7369 13.9422 13.9422 14.6414 14.6415 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 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 2968 PWs) bands (ev): -35.2788 -35.2788 -35.1934 -35.1934 -35.0185 -35.0185 -34.9499 -34.9499 -14.6162 -14.6162 -14.5466 -14.5466 -14.3306 -14.3306 -14.0283 -14.0283 -14.0013 -14.0013 -13.8915 -13.8915 -13.5526 -13.5526 -13.5048 -13.5048 -13.4160 -13.4160 -13.3949 -13.3949 -13.1709 -13.1709 -13.1683 -13.1683 9.3597 9.3597 10.5131 10.5131 12.1162 12.1162 12.3403 12.3403 12.3811 12.3811 13.0972 13.0972 14.1938 14.1938 14.3493 14.3493 15.0309 15.0309 15.2056 15.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.2125 ( 2947 PWs) bands (ev): -35.2645 -35.2645 -35.1837 -35.1837 -35.0177 -35.0177 -34.9525 -34.9525 -14.5862 -14.5862 -14.5277 -14.5277 -14.3443 -14.3443 -14.0677 -14.0677 -14.0481 -14.0481 -13.9338 -13.9338 -13.5575 -13.5575 -13.5290 -13.5290 -13.4264 -13.4264 -13.3911 -13.3911 -13.2102 -13.2102 -13.1831 -13.1831 9.6969 9.6969 10.8473 10.8473 12.2181 12.2181 12.5272 12.5272 12.7607 12.7607 13.0540 13.0540 13.8682 13.8682 14.1519 14.1519 14.5948 14.5948 14.7335 14.7335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4250 ( 2944 PWs) bands (ev): -35.2297 -35.2297 -35.1612 -35.1612 -35.0171 -35.0171 -34.9600 -34.9600 -14.5228 -14.5228 -14.4908 -14.4908 -14.3904 -14.3904 -14.1942 -14.1942 -14.1005 -14.1005 -14.0156 -14.0156 -13.6023 -13.6023 -13.5255 -13.5255 -13.4823 -13.4823 -13.3687 -13.3687 -13.2834 -13.2834 -13.2336 -13.2336 10.5466 10.5466 11.6039 11.6039 12.4280 12.4280 12.7103 12.7103 12.9005 12.9005 13.1375 13.1375 13.6151 13.6151 13.9360 13.9360 14.1537 14.1537 14.2712 14.2712 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 0.5672 0.5672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6375 ( 2962 PWs) bands (ev): -35.1978 -35.1978 -35.1428 -35.1428 -35.0188 -35.0188 -34.9682 -34.9682 -14.4918 -14.4918 -14.4564 -14.4564 -14.4441 -14.4441 -14.3121 -14.3121 -14.1131 -14.1131 -14.0515 -14.0515 -13.6382 -13.6382 -13.5476 -13.5476 -13.4943 -13.4943 -13.3592 -13.3592 -13.3390 -13.3390 -13.2816 -13.2816 11.4682 11.4682 11.9737 11.9737 12.4796 12.4796 12.5143 12.5143 12.7168 12.7168 12.7471 12.7471 13.9188 13.9188 14.1837 14.1837 14.2269 14.2269 14.3495 14.3495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 2938 PWs) bands (ev): -35.3216 -35.3216 -35.1118 -35.1118 -35.0901 -35.0901 -34.9158 -34.9158 -14.5964 -14.5964 -14.5737 -14.5737 -14.5003 -14.5003 -14.1099 -14.1099 -13.8340 -13.8340 -13.8169 -13.8169 -13.6130 -13.6130 -13.5729 -13.5729 -13.2957 -13.2957 -13.2828 -13.2828 -13.2148 -13.2148 -13.1962 -13.1962 8.7663 8.7663 11.5453 11.5453 11.6168 11.6168 11.6330 11.6330 12.2856 12.2856 14.1070 14.1070 14.1418 14.1418 14.6427 14.6427 15.0848 15.0848 15.1914 15.1914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2125 ( 2943 PWs) bands (ev): -35.3050 -35.3050 -35.1076 -35.1076 -35.0844 -35.0844 -34.9200 -34.9200 -14.5800 -14.5800 -14.5518 -14.5518 -14.4909 -14.4909 -14.1093 -14.1093 -13.8791 -13.8791 -13.8525 -13.8525 -13.6565 -13.6565 -13.6065 -13.6065 -13.3558 -13.3558 -13.2805 -13.2805 -13.2512 -13.2512 -13.1810 -13.1810 9.1176 9.1176 11.7804 11.7804 11.8489 11.8489 11.9565 11.9565 12.5580 12.5580 13.7733 13.7733 13.8208 13.8208 14.3294 14.3294 14.7102 14.7103 14.8370 14.8370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4250 ( 2960 PWs) bands (ev): -35.2642 -35.2642 -35.1000 -35.1000 -35.0717 -35.0717 -34.9312 -34.9312 -14.5569 -14.5569 -14.5168 -14.5168 -14.4512 -14.4512 -14.1430 -14.1430 -13.9769 -13.9769 -13.9197 -13.9197 -13.7374 -13.7374 -13.6460 -13.6460 -13.4515 -13.4515 -13.3115 -13.3115 -13.2978 -13.2978 -13.2029 -13.2029 10.0365 10.0365 12.0784 12.0784 12.3742 12.3742 12.6320 12.6320 12.9710 12.9710 13.4613 13.4613 13.5277 13.5277 13.6221 13.6221 14.0652 14.0652 14.6897 14.6897 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 0.9988 0.9988 0.4397 0.4397 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.6375 ( 2951 PWs) bands (ev): -35.2259 -35.2259 -35.0974 -35.0974 -35.0614 -35.0614 -34.9423 -34.9423 -14.5529 -14.5529 -14.5050 -14.5050 -14.3883 -14.3883 -14.2503 -14.2503 -14.0179 -14.0179 -13.9529 -13.9529 -13.7770 -13.7770 -13.6470 -13.6470 -13.5248 -13.5248 -13.3517 -13.3517 -13.3248 -13.3248 -13.2450 -13.2450 11.1464 11.1464 11.9363 11.9363 12.4313 12.4313 12.7118 12.7118 13.0470 13.0470 13.0570 13.0570 13.7280 13.7280 13.8804 13.8804 14.1083 14.1083 14.5790 14.5790 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 2957 PWs) bands (ev): -35.2547 -35.2547 -35.1709 -35.1709 -35.0437 -35.0437 -34.9736 -34.9736 -14.5303 -14.5303 -14.4835 -14.4835 -14.3171 -14.3171 -14.0578 -14.0578 -13.9724 -13.9724 -13.8864 -13.8864 -13.5847 -13.5847 -13.5398 -13.5398 -13.4108 -13.4108 -13.4018 -13.4018 -13.2397 -13.2397 -13.2166 -13.2166 9.6582 9.6582 10.7671 10.7671 11.9984 11.9984 12.0339 12.0339 12.5684 12.5684 13.2468 13.2468 14.0890 14.0890 14.4409 14.4409 15.2664 15.2664 15.2832 15.2832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2125 ( 2944 PWs) bands (ev): -35.2415 -35.2415 -35.1624 -35.1624 -35.0415 -35.0415 -34.9749 -34.9749 -14.5232 -14.5232 -14.4862 -14.4862 -14.3309 -14.3309 -14.1064 -14.1064 -14.0008 -14.0008 -13.9208 -13.9208 -13.6135 -13.6135 -13.5361 -13.5361 -13.4554 -13.4554 -13.3799 -13.3799 -13.2496 -13.2496 -13.2138 -13.2138 9.9610 9.9610 11.0510 11.0510 12.1116 12.1116 12.2344 12.2344 12.7765 12.7765 13.1873 13.1873 13.8524 13.8524 14.1926 14.1926 14.6993 14.6994 14.8638 14.8639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4250 ( 2953 PWs) bands (ev): -35.2099 -35.2099 -35.1427 -35.1427 -35.0374 -35.0374 -34.9793 -34.9793 -14.5331 -14.5331 -14.4992 -14.4992 -14.3706 -14.3706 -14.2319 -14.2319 -14.0367 -14.0367 -13.9739 -13.9739 -13.6607 -13.6607 -13.5424 -13.5424 -13.4926 -13.4926 -13.3633 -13.3633 -13.2763 -13.2763 -13.2248 -13.2248 10.6794 10.6794 11.5753 11.5753 12.1785 12.1785 12.3240 12.3240 13.0237 13.0237 13.3002 13.3002 13.6673 13.6673 13.8853 13.8853 14.1638 14.1639 14.4934 14.4934 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 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6375 ( 2965 PWs) bands (ev): -35.1811 -35.1811 -35.1268 -35.1268 -35.0356 -35.0356 -34.9848 -34.9848 -14.5633 -14.5633 -14.5239 -14.5239 -14.4020 -14.4020 -14.3544 -14.3544 -14.0427 -14.0427 -13.9796 -13.9796 -13.6846 -13.6846 -13.5762 -13.5762 -13.4799 -13.4799 -13.3578 -13.3578 -13.3002 -13.3002 -13.2462 -13.2462 11.3355 11.3355 11.6452 11.6452 12.1710 12.1710 12.1824 12.1824 12.8975 12.8975 12.9544 12.9544 13.7956 13.7956 14.0172 14.0172 14.3434 14.3434 14.3990 14.3991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 2954 PWs) bands (ev): -35.1910 -35.1910 -35.1198 -35.1198 -35.1009 -35.1009 -35.0348 -35.0348 -14.3692 -14.3692 -14.3370 -14.3370 -14.2791 -14.2791 -14.1270 -14.1270 -13.9210 -13.9210 -13.8732 -13.8732 -13.6854 -13.6854 -13.6351 -13.6351 -13.4188 -13.4188 -13.3906 -13.3906 -13.3371 -13.3371 -13.2982 -13.2982 10.4296 10.4296 11.2981 11.2981 11.3767 11.3767 11.7833 11.7833 12.9810 12.9810 13.4268 13.4268 13.8548 13.8548 14.3700 14.3700 14.8411 14.8412 15.1202 15.1202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2125 ( 2963 PWs) bands (ev): -35.1812 -35.1812 -35.1142 -35.1142 -35.0951 -35.0951 -35.0329 -35.0329 -14.4127 -14.4127 -14.3713 -14.3713 -14.3147 -14.3147 -14.1874 -14.1874 -13.9364 -13.9364 -13.8627 -13.8627 -13.7209 -13.7209 -13.6341 -13.6341 -13.4316 -13.4316 -13.3575 -13.3575 -13.3287 -13.3287 -13.2780 -13.2780 10.6515 10.6515 11.4507 11.4507 11.5606 11.5606 11.8887 11.8887 13.0374 13.0374 13.3373 13.3373 13.8040 13.8040 14.2715 14.2715 14.4756 14.4756 14.8221 14.8222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4250 ( 2955 PWs) bands (ev): -35.1579 -35.1579 -35.1020 -35.1020 -35.0820 -35.0820 -35.0296 -35.0296 -14.5094 -14.5094 -14.4628 -14.4628 -14.4080 -14.4080 -14.3283 -14.3283 -13.9368 -13.9368 -13.8468 -13.8468 -13.7574 -13.7574 -13.6483 -13.6483 -13.4138 -13.4138 -13.3241 -13.3241 -13.3100 -13.3100 -13.2517 -13.2517 11.0598 11.0598 11.5522 11.5522 11.7223 11.7223 11.8577 11.8577 13.1503 13.1503 13.2572 13.2572 13.9122 13.9122 14.1497 14.1497 14.1805 14.1805 14.3610 14.3610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.6375 ( 2962 PWs) bands (ev): -35.1375 -35.1375 -35.0926 -35.0926 -35.0715 -35.0715 -35.0280 -35.0280 -14.5856 -14.5856 -14.5452 -14.5452 -14.4867 -14.4867 -14.4462 -14.4462 -13.9227 -13.9227 -13.8322 -13.8322 -13.7660 -13.7660 -13.6619 -13.6619 -13.3873 -13.3873 -13.3093 -13.3093 -13.2953 -13.2953 -13.2429 -13.2429 11.2603 11.2603 11.4243 11.4243 11.6401 11.6401 11.7214 11.7214 12.9761 12.9761 13.0255 13.0255 13.6596 13.6596 13.7517 13.7517 14.8454 14.8454 14.8639 14.8639 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 0.0475 0.0475 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.6188 ev ! total energy = -391.35866809 Ry Harris-Foulkes estimate = -391.35866809 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -110.38461917 Ry hartree contribution = 71.65788530 Ry xc contribution = -70.77973057 Ry ewald contribution = -281.85199601 Ry smearing contrib. (-TS) = -0.00020764 Ry convergence has been achieved in 21 iterations Writing output data file Sc.save init_run : 0.97s CPU 1.05s WALL ( 1 calls) electrons : 55.03s CPU 56.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.79s CPU 0.82s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 46.17s CPU 47.26s WALL ( 22 calls) sum_band : 7.44s CPU 7.54s WALL ( 22 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 22 calls) v_h : 0.00s CPU 0.01s WALL ( 22 calls) v_xc : 0.09s CPU 0.09s WALL ( 22 calls) newd : 1.24s CPU 1.25s WALL ( 22 calls) mix_rho : 0.07s CPU 0.06s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 1080 calls) cegterg : 44.46s CPU 45.25s WALL ( 528 calls) Called by sum_band: sum_band:bec : 2.22s CPU 2.21s WALL ( 528 calls) addusdens : 0.57s CPU 0.58s WALL ( 22 calls) Called by *egterg: h_psi : 23.40s CPU 23.98s WALL ( 2966 calls) s_psi : 1.77s CPU 1.77s WALL ( 2966 calls) g_psi : 0.05s CPU 0.05s WALL ( 2414 calls) cdiaghg : 15.99s CPU 16.31s WALL ( 2918 calls) cegterg:over : 1.22s CPU 1.21s WALL ( 2414 calls) cegterg:upda : 1.09s CPU 1.00s WALL ( 2414 calls) cegterg:last : 0.46s CPU 0.42s WALL ( 577 calls) cdiaghg:chol : 0.80s CPU 0.90s WALL ( 2918 calls) cdiaghg:inve : 0.56s CPU 0.57s WALL ( 2918 calls) cdiaghg:para : 0.80s CPU 0.93s WALL ( 5836 calls) Called by h_psi: h_psi:vloc : 19.51s CPU 20.01s WALL ( 2966 calls) h_psi:vnl : 3.80s CPU 3.91s WALL ( 2966 calls) add_vuspsi : 2.16s CPU 2.09s WALL ( 2966 calls) General routines calbec : 2.14s CPU 2.35s WALL ( 3494 calls) fft : 0.25s CPU 0.20s WALL ( 676 calls) ffts : 0.03s CPU 0.02s WALL ( 176 calls) fftw : 21.29s CPU 21.72s WALL ( 359272 calls) interpolate : 0.10s CPU 0.08s WALL ( 176 calls) Parallel routines fft_scatter : 8.83s CPU 9.11s WALL ( 360124 calls) PWSCF : 57.67s CPU 59.74s WALL This run was terminated on: 21:13:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=