Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:40:34 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 97 44 12 4341 1310 196 Max 98 45 13 4346 1331 201 Sum 3521 1597 437 156363 47497 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.2990 a.u. unit-cell volume = 1092.4109 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 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)= 10.299007 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 156363 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 47497 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 338, 86) NL pseudopotentials 0.50 Mb ( 169, 194) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4346) G-vector shells 0.01 Mb ( 762) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.77 Mb ( 338, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.51 Mb ( 194, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.97704, renormalised to 72.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 54.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 6.9 secs total energy = -412.19270155 Ry Harris-Foulkes estimate = -413.30313585 Ry estimated scf accuracy < 1.42458561 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 4.2 total cpu time spent up to now is 10.7 secs total energy = -412.03663151 Ry Harris-Foulkes estimate = -414.84025493 Ry estimated scf accuracy < 8.92009739 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 3.8 total cpu time spent up to now is 13.8 secs total energy = -413.13360722 Ry Harris-Foulkes estimate = -413.18287133 Ry estimated scf accuracy < 0.09350160 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.5 total cpu time spent up to now is 17.1 secs total energy = -413.17541786 Ry Harris-Foulkes estimate = -413.17912029 Ry estimated scf accuracy < 0.01049044 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 2.6 total cpu time spent up to now is 19.7 secs total energy = -413.17752421 Ry Harris-Foulkes estimate = -413.17775567 Ry estimated scf accuracy < 0.00079016 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 4.4 total cpu time spent up to now is 23.4 secs total energy = -413.17782407 Ry Harris-Foulkes estimate = -413.17786533 Ry estimated scf accuracy < 0.00011769 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.4 total cpu time spent up to now is 25.9 secs total energy = -413.17784461 Ry Harris-Foulkes estimate = -413.17784526 Ry estimated scf accuracy < 0.00000383 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-09, avg # of iterations = 4.4 total cpu time spent up to now is 30.3 secs total energy = -413.17784860 Ry Harris-Foulkes estimate = -413.17784930 Ry estimated scf accuracy < 0.00000150 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.6 total cpu time spent up to now is 32.9 secs total energy = -413.17784881 Ry Harris-Foulkes estimate = -413.17784880 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 4.7 total cpu time spent up to now is 37.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -20.7829 -20.7829 -17.7732 -17.7732 -17.5346 -17.5346 -17.5346 -17.5346 -15.6595 -15.6595 -15.6591 -15.6591 -15.6591 -15.6591 -7.8570 -7.8570 -7.8570 -7.8570 -7.5674 -7.5674 -5.5809 -5.5809 -4.7596 -4.7596 -4.7596 -4.7596 -2.6781 -2.6781 -2.6697 -2.6697 -2.6697 -2.6697 -1.9888 -1.9888 -1.9164 -1.9164 -1.9164 -1.9164 -1.8218 -1.8218 -1.8218 -1.8218 -0.9282 -0.9282 -0.8770 -0.8770 -0.8770 -0.8770 -0.2529 -0.2529 -0.0492 -0.0492 -0.0492 -0.0492 1.2303 1.2303 1.2303 1.2303 1.2541 1.2541 1.6710 1.6710 1.6710 1.6710 1.7788 1.7788 2.4933 2.4933 4.6408 4.6408 4.6861 4.6861 4.6861 4.6861 5.1628 5.1628 5.1628 5.1628 5.2612 5.2612 5.2845 5.2845 5.2845 5.2845 5.3364 5.3364 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 ( 5943 PWs) bands (ev): -20.7809 -20.7809 -17.7504 -17.7504 -17.5537 -17.5537 -17.5214 -17.5214 -15.7022 -15.7022 -15.6595 -15.6595 -15.6588 -15.6588 -7.8562 -7.8562 -7.7688 -7.7688 -7.5082 -7.5082 -5.5531 -5.5531 -4.7573 -4.7573 -4.6944 -4.6944 -3.0268 -3.0268 -2.6822 -2.6822 -2.6683 -2.6683 -2.2351 -2.2351 -1.9986 -1.9986 -1.8987 -1.8987 -1.7945 -1.7945 -1.6399 -1.6399 -1.1321 -1.1321 -0.9646 -0.9646 -0.9092 -0.9092 -0.1756 -0.1756 -0.0254 -0.0254 0.1330 0.1330 1.2382 1.2382 1.2529 1.2529 1.2930 1.2930 1.6063 1.6063 1.6396 1.6396 1.7343 1.7343 2.8566 2.8566 4.6485 4.6485 4.7091 4.7091 4.7769 4.7769 4.9824 4.9824 5.2317 5.2317 5.2537 5.2537 5.2861 5.2861 5.4611 5.4611 5.6808 5.6808 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3661 0.3661 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 0.4000 ( 5962 PWs) bands (ev): -20.7778 -20.7778 -17.6991 -17.6991 -17.5991 -17.5991 -17.4984 -17.4984 -15.7722 -15.7722 -15.6600 -15.6600 -15.6580 -15.6580 -7.8531 -7.8531 -7.7544 -7.7544 -7.2379 -7.2379 -5.5143 -5.5143 -4.7524 -4.7524 -4.5701 -4.5701 -3.6186 -3.6186 -2.6965 -2.6965 -2.6620 -2.6620 -2.5258 -2.5258 -2.0752 -2.0752 -1.8731 -1.8731 -1.6929 -1.6929 -1.5389 -1.5389 -1.3655 -1.3655 -1.0923 -1.0923 -0.9384 -0.9384 -0.1076 -0.1076 0.0518 0.0518 0.3002 0.3002 1.2429 1.2429 1.2824 1.2824 1.3763 1.3763 1.4727 1.4727 1.5762 1.5762 1.6926 1.6926 3.4534 3.4534 4.7173 4.7173 4.7595 4.7595 4.8056 4.8056 4.9869 4.9869 5.1326 5.1326 5.1663 5.1663 5.3025 5.3025 5.7045 5.7045 6.3848 6.3848 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2935 0.2935 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 0.2000 ( 5924 PWs) bands (ev): -20.7792 -20.7792 -17.7278 -17.7278 -17.5538 -17.5538 -17.5253 -17.5253 -15.7075 -15.7075 -15.6990 -15.6990 -15.6591 -15.6591 -7.8216 -7.8216 -7.6649 -7.6649 -7.4890 -7.4890 -5.5313 -5.5313 -4.7320 -4.7320 -4.6770 -4.6770 -3.0504 -3.0504 -2.9943 -2.9943 -2.6776 -2.6776 -2.2651 -2.2651 -2.2062 -2.2062 -1.9373 -1.9373 -1.7106 -1.7106 -1.5862 -1.5862 -1.2254 -1.2254 -1.0520 -1.0520 -0.9178 -0.9178 -0.1055 -0.1055 0.0546 0.0546 0.2756 0.2756 1.2112 1.2112 1.2576 1.2576 1.3315 1.3315 1.5321 1.5321 1.5975 1.5975 1.6870 1.6870 3.1564 3.1564 4.7175 4.7175 4.7648 4.7648 4.8093 4.8093 5.0565 5.0565 5.1298 5.1298 5.2643 5.2643 5.3850 5.3850 5.6151 5.6151 5.8450 5.8450 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 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 0.4000 ( 5950 PWs) bands (ev): -20.7763 -20.7763 -17.6738 -17.6738 -17.5962 -17.5962 -17.5054 -17.5054 -15.7750 -15.7750 -15.7046 -15.7046 -15.6596 -15.6596 -7.7959 -7.7959 -7.6449 -7.6449 -7.2309 -7.2309 -5.4981 -5.4981 -4.7135 -4.7135 -4.6168 -4.6168 -3.6412 -3.6412 -2.9732 -2.9732 -2.6704 -2.6704 -2.5553 -2.5553 -2.1851 -2.1851 -1.9905 -1.9905 -1.6608 -1.6608 -1.5615 -1.5615 -1.3317 -1.3317 -1.1090 -1.1090 -0.9204 -0.9204 -0.0124 -0.0124 0.1060 0.1060 0.4688 0.4688 1.1903 1.1903 1.2596 1.2596 1.3828 1.3828 1.4227 1.4227 1.4747 1.4747 1.6499 1.6499 3.6535 3.6535 4.7704 4.7704 4.8509 4.8509 4.9244 4.9244 4.9997 4.9997 5.1599 5.1599 5.2829 5.2829 5.2949 5.2949 5.9387 5.9387 6.3563 6.3563 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 1.0000 1.0000 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 0.9762 0.9762 0.1399 0.1399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 5954 PWs) bands (ev): -20.7738 -20.7738 -17.6332 -17.6332 -17.5759 -17.5759 -17.5304 -17.5304 -15.7848 -15.7848 -15.7754 -15.7754 -15.6588 -15.6588 -7.8403 -7.8403 -7.2658 -7.2658 -7.2135 -7.2135 -5.5121 -5.5121 -4.7763 -4.7763 -4.6129 -4.6129 -3.6817 -3.6817 -3.3608 -3.3608 -2.6914 -2.6914 -2.6768 -2.6768 -2.4263 -2.4263 -1.8959 -1.8959 -1.6446 -1.6446 -1.5219 -1.5219 -1.3226 -1.3226 -1.2252 -1.2252 -0.8512 -0.8512 0.0860 0.0860 0.1505 0.1505 0.7382 0.7382 1.0687 1.0687 1.1601 1.1601 1.1753 1.1753 1.4715 1.4715 1.4943 1.4943 1.5937 1.5937 3.9980 3.9980 4.8549 4.8549 4.9171 4.9171 5.0034 5.0034 5.0379 5.0379 5.2140 5.2140 5.3245 5.3245 5.6380 5.6380 6.0619 6.0619 6.5900 6.5900 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 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 0.9860 0.9860 0.1097 0.1097 0.0097 0.0097 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 0.2000 ( 5926 PWs) bands (ev): -20.7775 -20.7775 -17.7055 -17.7055 -17.5409 -17.5409 -17.5403 -17.5403 -15.7080 -15.7080 -15.7078 -15.7078 -15.6974 -15.6974 -7.6634 -7.6634 -7.6588 -7.6588 -7.4863 -7.4863 -5.5177 -5.5177 -4.7214 -4.7214 -4.6694 -4.6694 -3.0652 -3.0652 -2.9978 -2.9978 -2.9845 -2.9845 -2.2817 -2.2817 -2.2127 -2.2127 -2.1992 -2.1992 -1.6158 -1.6158 -1.5797 -1.5797 -1.2916 -1.2916 -1.0438 -1.0438 -0.9094 -0.9094 -0.0544 -0.0544 0.2632 0.2632 0.2976 0.2976 1.1087 1.1087 1.3221 1.3221 1.3249 1.3249 1.4784 1.4784 1.5526 1.5526 1.6074 1.6074 3.4112 3.4112 4.8188 4.8188 4.8494 4.8494 4.8673 4.8673 5.1154 5.1154 5.1628 5.1628 5.1710 5.1710 5.6024 5.6024 5.6061 5.6061 5.9865 5.9865 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 1.0000 1.0000 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 0.9996 0.9996 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 = 0.2000 0.2000 0.4000 ( 5947 PWs) bands (ev): -20.7748 -20.7748 -17.6553 -17.6553 -17.5797 -17.5797 -17.5173 -17.5173 -15.7790 -15.7790 -15.7075 -15.7075 -15.7044 -15.7044 -7.6517 -7.6517 -7.5932 -7.5932 -7.2355 -7.2355 -5.5104 -5.5104 -4.7505 -4.7505 -4.6347 -4.6347 -3.5451 -3.5451 -3.0247 -3.0247 -2.9718 -2.9718 -2.5787 -2.5787 -2.2601 -2.2601 -2.1714 -2.1714 -1.5990 -1.5990 -1.5563 -1.5563 -1.3353 -1.3353 -1.0381 -1.0381 -0.8962 -0.8962 0.0367 0.0367 0.2917 0.2917 0.5200 0.5200 1.0076 1.0076 1.3193 1.3193 1.3509 1.3509 1.3711 1.3711 1.4500 1.4500 1.5530 1.5530 3.8325 3.8325 4.9173 4.9173 4.9422 4.9422 5.0206 5.0206 5.0739 5.0739 5.1740 5.1740 5.2466 5.2466 5.4881 5.4881 5.9324 5.9324 6.4306 6.4306 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9858 0.9858 0.9176 0.9176 0.0337 0.0337 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5955 PWs) bands (ev): -20.7725 -20.7725 -17.6119 -17.6119 -17.5668 -17.5668 -17.5342 -17.5342 -15.7875 -15.7875 -15.7798 -15.7798 -15.7081 -15.7081 -7.6371 -7.6371 -7.2572 -7.2572 -7.2173 -7.2173 -5.5376 -5.5376 -4.8157 -4.8157 -4.6832 -4.6832 -3.5775 -3.5775 -3.3699 -3.3699 -2.9766 -2.9766 -2.7273 -2.7273 -2.4243 -2.4243 -2.1947 -2.1947 -1.6025 -1.6025 -1.4856 -1.4856 -1.3175 -1.3175 -0.9987 -0.9987 -0.8254 -0.8254 0.1195 0.1195 0.3889 0.3889 0.7436 0.7436 0.8216 0.8216 1.1597 1.1597 1.2768 1.2768 1.3641 1.3641 1.4118 1.4118 1.4567 1.4567 4.1219 4.1219 5.0181 5.0181 5.0722 5.0722 5.0800 5.0800 5.1232 5.1232 5.2090 5.2090 5.4369 5.4369 5.7483 5.7483 6.0806 6.0806 6.5987 6.5987 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0402 0.0402 0.0008 0.0008 0.0004 0.0004 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 = 0.4000 0.4000 0.4000 ( 5932 PWs) bands (ev): -20.7705 -20.7705 -17.5737 -17.5737 -17.5478 -17.5478 -17.5463 -17.5463 -15.7908 -15.7908 -15.7906 -15.7906 -15.7862 -15.7862 -7.2429 -7.2429 -7.2378 -7.2378 -7.2200 -7.2200 -5.6005 -5.6005 -4.8807 -4.8807 -4.8545 -4.8545 -3.4847 -3.4847 -3.3640 -3.3640 -3.3394 -3.3394 -2.8746 -2.8746 -2.4227 -2.4227 -2.4183 -2.4183 -1.4566 -1.4566 -1.4524 -1.4524 -1.3177 -1.3177 -0.8122 -0.8122 -0.7798 -0.7798 0.1870 0.1870 0.5473 0.5473 0.7486 0.7486 0.7588 0.7588 1.1047 1.1047 1.1785 1.1785 1.1825 1.1825 1.3279 1.3279 1.3283 1.3283 4.3255 4.3255 5.1785 5.1785 5.1845 5.1845 5.1845 5.1845 5.2337 5.2337 5.2370 5.2370 5.8153 5.8153 6.0484 6.0484 6.0758 6.0758 6.6554 6.6554 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 5950 PWs) bands (ev): -20.7763 -20.7763 -17.6797 -17.6797 -17.5832 -17.5832 -17.5125 -17.5125 -15.7763 -15.7763 -15.7045 -15.7045 -15.6583 -15.6583 -7.8457 -7.8457 -7.5759 -7.5759 -7.2422 -7.2422 -5.5145 -5.5145 -4.7641 -4.7641 -4.5880 -4.5880 -3.5279 -3.5279 -3.0432 -3.0432 -2.6917 -2.6917 -2.5455 -2.5455 -2.2810 -2.2810 -1.8699 -1.8699 -1.6487 -1.6487 -1.5452 -1.5452 -1.3508 -1.3508 -1.1567 -1.1567 -0.9174 -0.9174 -0.0226 -0.0226 0.1164 0.1164 0.4647 0.4647 1.1914 1.1914 1.2130 1.2130 1.3666 1.3666 1.4252 1.4252 1.5664 1.5664 1.6358 1.6358 3.6587 3.6587 4.8102 4.8102 4.8295 4.8295 4.9138 4.9138 5.0077 5.0077 5.1826 5.1826 5.2245 5.2245 5.3904 5.3904 5.7632 5.7632 6.4439 6.4439 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9890 0.9890 0.0829 0.0829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9750 ev ! total energy = -413.17784886 Ry Harris-Foulkes estimate = -413.17784886 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.17386950 Ry hartree contribution = 100.35453971 Ry xc contribution = -110.98504113 Ry ewald contribution = -280.37282979 Ry smearing contrib. (-TS) = -0.00064815 Ry convergence has been achieved in 10 iterations Writing output data file RbHgxNO2x3.save init_run : 1.52s CPU 1.66s WALL ( 1 calls) electrons : 31.26s CPU 33.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.84s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 25.87s CPU 26.26s WALL ( 10 calls) sum_band : 4.11s CPU 4.75s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 1.20s CPU 1.96s WALL ( 11 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 231 calls) cegterg : 25.22s CPU 25.51s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.39s WALL ( 110 calls) addusdens : 0.91s CPU 1.48s WALL ( 10 calls) Called by *egterg: h_psi : 14.97s CPU 15.17s WALL ( 503 calls) s_psi : 0.94s CPU 0.99s WALL ( 503 calls) g_psi : 0.04s CPU 0.04s WALL ( 382 calls) cdiaghg : 6.90s CPU 6.94s WALL ( 492 calls) cegterg:over : 1.12s CPU 1.13s WALL ( 382 calls) cegterg:upda : 0.89s CPU 0.90s WALL ( 382 calls) cegterg:last : 0.29s CPU 0.29s WALL ( 110 calls) cdiaghg:chol : 0.41s CPU 0.42s WALL ( 492 calls) cdiaghg:inve : 0.28s CPU 0.29s WALL ( 492 calls) cdiaghg:para : 0.54s CPU 0.55s WALL ( 984 calls) Called by h_psi: h_psi:vloc : 12.66s CPU 12.86s WALL ( 503 calls) h_psi:vnl : 2.27s CPU 2.25s WALL ( 503 calls) add_vuspsi : 1.16s CPU 1.10s WALL ( 503 calls) General routines calbec : 1.49s CPU 1.52s WALL ( 613 calls) fft : 0.25s CPU 0.27s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 13.68s CPU 13.87s WALL ( 131384 calls) interpolate : 0.04s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 4.90s CPU 4.86s WALL ( 131793 calls) PWSCF : 36.22s CPU 39.00s WALL This run was terminated on: 19:41:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=