Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:38:14 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 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 98 75 20 4405 2962 426 Max 99 76 21 4407 2986 429 Sum 3545 2733 749 158619 107111 15419 bravais-lattice index = 14 lattice parameter (alat) = 10.3462 a.u. unit-cell volume = 1107.5131 (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 = 80.0000 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)= 10.346250 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 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 PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) Cs 9.00 132.90550 Cs( 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: 158619 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 107111 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 768, 86) NL pseudopotentials 1.30 Mb ( 384, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4406) G-vector shells 0.01 Mb ( 771) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.03 Mb ( 768, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.58 Mb ( 222, 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 71.96170, renormalised to 72.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 114.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.2 secs total energy = -392.37099723 Ry Harris-Foulkes estimate = -393.57693868 Ry estimated scf accuracy < 1.53210429 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-03, avg # of iterations = 4.0 total cpu time spent up to now is 14.2 secs total energy = -392.20925222 Ry Harris-Foulkes estimate = -395.21936177 Ry estimated scf accuracy < 9.58591160 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-03, avg # of iterations = 4.5 total cpu time spent up to now is 19.3 secs total energy = -393.36330556 Ry Harris-Foulkes estimate = -393.42169974 Ry estimated scf accuracy < 0.11074222 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 3.6 total cpu time spent up to now is 24.4 secs total energy = -393.40963926 Ry Harris-Foulkes estimate = -393.41352733 Ry estimated scf accuracy < 0.01099697 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 2.8 total cpu time spent up to now is 28.6 secs total energy = -393.41204374 Ry Harris-Foulkes estimate = -393.41234743 Ry estimated scf accuracy < 0.00097029 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 4.2 total cpu time spent up to now is 34.3 secs total energy = -393.41240155 Ry Harris-Foulkes estimate = -393.41243995 Ry estimated scf accuracy < 0.00010656 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.7 total cpu time spent up to now is 38.6 secs total energy = -393.41242529 Ry Harris-Foulkes estimate = -393.41242563 Ry estimated scf accuracy < 0.00000343 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-09, avg # of iterations = 4.5 total cpu time spent up to now is 45.5 secs total energy = -393.41242971 Ry Harris-Foulkes estimate = -393.41243027 Ry estimated scf accuracy < 0.00000127 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 2.5 total cpu time spent up to now is 49.4 secs total energy = -393.41242979 Ry Harris-Foulkes estimate = -393.41242981 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 4.5 total cpu time spent up to now is 55.6 secs total energy = -393.41242985 Ry Harris-Foulkes estimate = -393.41242986 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 1.7 total cpu time spent up to now is 59.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13301 PWs) bands (ev): -17.1740 -17.1740 -16.8907 -16.8907 -16.8907 -16.8907 -15.0466 -15.0466 -15.0461 -15.0461 -15.0461 -15.0461 -13.3973 -13.3973 -7.3486 -7.3486 -7.3486 -7.3486 -6.9857 -6.9857 -2.8254 -2.8254 -2.2985 -2.2985 -2.2985 -2.2985 -2.0487 -2.0487 -1.8490 -1.8490 -1.8490 -1.8490 -1.2716 -1.2716 -1.2716 -1.2716 -1.1501 -1.1501 -0.8186 -0.8186 -0.8186 -0.8186 -0.0933 -0.0933 0.3049 0.3049 0.3654 0.3654 0.3654 0.3654 0.5020 0.5020 0.5020 0.5020 1.7046 1.7046 1.7046 1.7046 1.7287 1.7287 2.2069 2.2069 2.2069 2.2069 2.3123 2.3123 3.0588 3.0588 5.1692 5.1692 5.2270 5.2270 5.2270 5.2270 5.5618 5.5618 5.5618 5.5618 5.8293 5.8293 5.8691 5.8691 5.9392 5.9392 5.9392 5.9392 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 0.0021 0.0021 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 13413 PWs) bands (ev): -17.1412 -17.1412 -16.9103 -16.9103 -16.8772 -16.8772 -15.1043 -15.1043 -15.0466 -15.0466 -15.0457 -15.0457 -13.3877 -13.3877 -7.3436 -7.3436 -7.2519 -7.2519 -6.9499 -6.9499 -2.7711 -2.7711 -2.4950 -2.4950 -2.2643 -2.2643 -2.0977 -2.0977 -1.8552 -1.8552 -1.8059 -1.8059 -1.4931 -1.4931 -1.2692 -1.2692 -1.1209 -1.1209 -0.8799 -0.8799 -0.7769 -0.7769 -0.2669 -0.2669 0.0763 0.0763 0.1929 0.1929 0.4089 0.4089 0.5299 0.5299 0.6901 0.6901 1.7136 1.7136 1.8435 1.8435 1.9634 1.9634 2.1618 2.1618 2.1843 2.1843 2.2715 2.2715 3.4187 3.4187 5.1613 5.1613 5.2302 5.2302 5.3158 5.3158 5.4335 5.4335 5.7899 5.7899 5.8547 5.8547 5.8977 5.8977 5.9234 5.9234 6.1452 6.1452 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 0.9637 0.9637 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 ( 13386 PWs) bands (ev): -17.0648 -17.0648 -16.9648 -16.9648 -16.8538 -16.8538 -15.1978 -15.1978 -15.0470 -15.0470 -15.0448 -15.0448 -13.3741 -13.3741 -7.3300 -7.3300 -7.2192 -7.2192 -6.7293 -6.7293 -3.0513 -3.0513 -2.6358 -2.6358 -2.2001 -2.2001 -2.1344 -2.1344 -1.9214 -1.9214 -1.7209 -1.7209 -1.4578 -1.4578 -1.2572 -1.2572 -1.1331 -1.1331 -0.9479 -0.9479 -0.7565 -0.7565 -0.5106 -0.5106 -0.3174 -0.3174 -0.0133 -0.0133 0.4617 0.4617 0.6157 0.6157 0.8718 0.8718 1.7156 1.7156 2.0066 2.0066 2.0441 2.0441 2.1335 2.1335 2.2279 2.2279 2.3470 2.3470 3.9839 3.9839 5.1566 5.1566 5.2636 5.2636 5.3545 5.3545 5.5204 5.5204 5.6906 5.6906 5.7732 5.7732 5.7987 5.7987 6.1608 6.1608 6.8228 6.8228 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 0.9999 0.9999 0.0429 0.0429 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 ( 13389 PWs) bands (ev): -17.1105 -17.1105 -16.9096 -16.9096 -16.8813 -16.8813 -15.1114 -15.1114 -15.0950 -15.0950 -15.0460 -15.0460 -13.3825 -13.3825 -7.3028 -7.3028 -7.1573 -7.1573 -6.9372 -6.9372 -2.7834 -2.7834 -2.5258 -2.5258 -2.4257 -2.4257 -2.1358 -2.1358 -1.8183 -1.8183 -1.7830 -1.7830 -1.5534 -1.5534 -1.4066 -1.4066 -1.1194 -1.1194 -0.9340 -0.9340 -0.6588 -0.6588 -0.4219 -0.4219 -0.1197 -0.1197 0.1483 0.1483 0.4629 0.4629 0.6089 0.6089 0.8269 0.8269 1.8096 1.8096 1.9154 1.9154 2.0237 2.0237 2.0828 2.0828 2.1551 2.1551 2.2253 2.2253 3.7106 3.7106 5.2322 5.2322 5.2646 5.2646 5.3318 5.3318 5.5742 5.5742 5.6757 5.6757 5.8391 5.8391 5.9325 5.9325 6.0557 6.0557 6.3177 6.3177 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 0.0009 0.0009 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 ( 13359 PWs) bands (ev): -17.0381 -17.0381 -16.9563 -16.9563 -16.8606 -16.8606 -15.2025 -15.2025 -15.0936 -15.0936 -15.0465 -15.0465 -13.3760 -13.3760 -7.2659 -7.2659 -7.1238 -7.1238 -6.7231 -6.7231 -3.0739 -3.0739 -2.7406 -2.7406 -2.4043 -2.4043 -2.1410 -2.1410 -1.9466 -1.9466 -1.7020 -1.7020 -1.5511 -1.5511 -1.3283 -1.3283 -1.1480 -1.1480 -0.9339 -0.9339 -0.6879 -0.6879 -0.4989 -0.4989 -0.4072 -0.4072 0.0365 0.0365 0.5520 0.5520 0.6597 0.6597 1.0198 1.0198 1.8249 1.8249 1.9348 1.9348 1.9655 1.9655 2.0150 2.0150 2.1844 2.1844 2.3509 2.3509 4.1764 4.1764 5.2155 5.2155 5.3524 5.3524 5.4540 5.4540 5.5496 5.5496 5.7209 5.7209 5.7603 5.7603 5.8451 5.8451 6.3871 6.3871 6.8044 6.8044 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 0.8548 0.8548 0.0052 0.0052 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 ( 13407 PWs) bands (ev): -16.9910 -16.9910 -16.9308 -16.9308 -16.8855 -16.8855 -15.2112 -15.2112 -15.1721 -15.1721 -15.0456 -15.0456 -13.3790 -13.3790 -7.3115 -7.3115 -6.7672 -6.7672 -6.7072 -6.7072 -3.3500 -3.3500 -3.0947 -3.0947 -2.3209 -2.3209 -2.1291 -2.1291 -2.0690 -2.0690 -1.8342 -1.8342 -1.5008 -1.5008 -1.2501 -1.2501 -1.0537 -1.0537 -0.9081 -0.9081 -0.7500 -0.7500 -0.6453 -0.6453 -0.3185 -0.3185 -0.0326 -0.0326 0.6350 0.6350 0.6988 0.6988 1.2795 1.2795 1.6979 1.6979 1.7650 1.7650 1.9763 1.9763 2.0202 2.0202 2.1274 2.1274 2.3875 2.3875 4.5058 4.5058 5.3150 5.3150 5.4309 5.4309 5.5013 5.5013 5.5357 5.5357 5.6921 5.6921 5.8905 5.8905 6.1264 6.1264 6.5155 6.5155 7.0347 7.0347 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 0.9698 0.9698 0.1545 0.1545 0.0143 0.0143 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 ( 13385 PWs) bands (ev): -17.0817 -17.0817 -16.8964 -16.8964 -16.8958 -16.8958 -15.1147 -15.1147 -15.0957 -15.0957 -15.0955 -15.0955 -13.3820 -13.3820 -7.1520 -7.1520 -7.1491 -7.1491 -6.9373 -6.9373 -2.8438 -2.8438 -2.6210 -2.6210 -2.4992 -2.4992 -2.2273 -2.2273 -1.7641 -1.7641 -1.7454 -1.7454 -1.5940 -1.5940 -1.4507 -1.4507 -1.3407 -1.3407 -0.7534 -0.7534 -0.6451 -0.6451 -0.5372 -0.5372 -0.1783 -0.1783 0.1010 0.1010 0.5090 0.5090 0.8158 0.8158 0.8461 0.8461 1.8667 1.8667 1.9342 1.9342 1.9973 1.9973 2.0484 2.0484 2.1136 2.1136 2.1552 2.1552 3.9547 3.9547 5.3245 5.3245 5.3550 5.3550 5.3924 5.3924 5.6544 5.6544 5.6927 5.6927 5.7020 5.7020 6.0746 6.0746 6.0894 6.0894 6.4579 6.4579 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 0.9982 0.9982 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 ( 13390 PWs) bands (ev): -17.0164 -17.0164 -16.9384 -16.9384 -16.8722 -16.8722 -15.1940 -15.1940 -15.1039 -15.1039 -15.0945 -15.0945 -13.3826 -13.3826 -7.1330 -7.1330 -7.0686 -7.0686 -6.7295 -6.7295 -3.2343 -3.2343 -2.7594 -2.7594 -2.5977 -2.5977 -2.1601 -2.1601 -1.9586 -1.9586 -1.6852 -1.6852 -1.6131 -1.6131 -1.3999 -1.3999 -1.1496 -1.1496 -0.8631 -0.8631 -0.6661 -0.6661 -0.5028 -0.5028 -0.3115 -0.3115 -0.0336 -0.0336 0.5953 0.5953 0.8399 0.8399 1.0688 1.0688 1.8585 1.8585 1.8895 1.8895 1.9494 1.9494 2.0154 2.0154 2.0907 2.0907 2.1721 2.1721 4.3484 4.3484 5.4092 5.4092 5.4228 5.4228 5.5400 5.5400 5.5964 5.5964 5.6760 5.6760 5.7694 5.7694 6.0037 6.0037 6.3860 6.3860 6.8799 6.8799 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 0.9937 0.9937 0.9832 0.9832 0.0105 0.0105 0.0002 0.0002 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 ( 13390 PWs) bands (ev): -16.9686 -16.9686 -16.9215 -16.9215 -16.8890 -16.8890 -15.2012 -15.2012 -15.1753 -15.1753 -15.0972 -15.0972 -13.3946 -13.3946 -7.1144 -7.1144 -6.7584 -6.7584 -6.7120 -6.7120 -3.4063 -3.4063 -3.2314 -3.2314 -2.7209 -2.7209 -2.1186 -2.1186 -1.9894 -1.9894 -1.8308 -1.8308 -1.6171 -1.6171 -1.2769 -1.2769 -1.0519 -1.0519 -0.8574 -0.8574 -0.5975 -0.5975 -0.5170 -0.5170 -0.2449 -0.2449 0.0063 0.0063 0.6707 0.6707 0.9348 0.9348 1.2845 1.2845 1.6441 1.6441 1.7407 1.7407 1.9075 1.9075 1.9249 1.9249 1.9866 1.9866 2.1709 2.1709 4.6263 4.6263 5.5147 5.5147 5.5443 5.5443 5.5700 5.5700 5.6230 5.6230 5.6934 5.6934 5.9839 5.9839 6.2327 6.2327 6.5313 6.5313 7.0493 7.0493 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 0.0636 0.0636 0.0077 0.0077 0.0012 0.0012 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 ( 13394 PWs) bands (ev): -16.9284 -16.9284 -16.9020 -16.9020 -16.9007 -16.9007 -15.1874 -15.1874 -15.1800 -15.1800 -15.1796 -15.1796 -13.4204 -13.4204 -6.7420 -6.7420 -6.7388 -6.7388 -6.7164 -6.7164 -3.5526 -3.5526 -3.3644 -3.3644 -3.3414 -3.3414 -2.2523 -2.2523 -1.8437 -1.8437 -1.8346 -1.8346 -1.7746 -1.7746 -1.1329 -1.1329 -1.0421 -1.0421 -0.6625 -0.6625 -0.4611 -0.4611 -0.4419 -0.4419 -0.0509 -0.0509 0.1081 0.1081 0.7368 0.7368 1.2886 1.2886 1.2967 1.2967 1.4255 1.4255 1.6706 1.6706 1.7216 1.7216 1.7245 1.7245 1.8504 1.8504 1.8682 1.8682 4.8240 4.8240 5.6714 5.6714 5.6799 5.6799 5.6871 5.6871 5.7318 5.7318 5.7373 5.7373 6.2990 6.2990 6.5012 6.5012 6.5280 6.5280 7.1180 7.1180 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 ( 13359 PWs) bands (ev): -17.0421 -17.0421 -16.9456 -16.9456 -16.8677 -16.8677 -15.1904 -15.1904 -15.1072 -15.1072 -15.0451 -15.0451 -13.3752 -13.3752 -7.3197 -7.3197 -7.0530 -7.0530 -6.7353 -6.7353 -3.2031 -3.2031 -2.5757 -2.5757 -2.4272 -2.4272 -2.1387 -2.1387 -1.9334 -1.9334 -1.7270 -1.7270 -1.5722 -1.5722 -1.2598 -1.2598 -1.0664 -1.0664 -0.9700 -0.9700 -0.7519 -0.7519 -0.5267 -0.5267 -0.3267 -0.3267 -0.1154 -0.1154 0.5351 0.5351 0.6717 0.6717 1.0188 1.0188 1.8836 1.8836 1.9231 1.9231 2.0572 2.0572 2.1003 2.1003 2.1684 2.1684 2.2141 2.2141 4.1816 4.1816 5.2987 5.2987 5.3306 5.3306 5.4418 5.4418 5.5272 5.5272 5.7121 5.7121 5.7561 5.7561 5.9043 5.9043 6.2224 6.2224 6.8848 6.8848 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 0.9352 0.9352 0.0264 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4781 ev ! total energy = -393.41242985 Ry Harris-Foulkes estimate = -393.41242986 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -114.17690365 Ry hartree contribution = 97.80166583 Ry xc contribution = -97.94410699 Ry ewald contribution = -279.09258855 Ry smearing contrib. (-TS) = -0.00049649 Ry convergence has been achieved in 11 iterations Writing output data file CsHgxNO2x3.save init_run : 1.96s CPU 2.19s WALL ( 1 calls) electrons : 53.56s CPU 54.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.38s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 45.44s CPU 45.82s WALL ( 11 calls) sum_band : 6.18s CPU 6.62s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.08s WALL ( 12 calls) newd : 1.85s CPU 2.36s WALL ( 12 calls) mix_rho : 0.08s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.25s WALL ( 253 calls) cegterg : 42.64s CPU 42.94s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.33s WALL ( 121 calls) addusdens : 0.58s CPU 0.98s WALL ( 11 calls) Called by *egterg: h_psi : 27.82s CPU 28.06s WALL ( 539 calls) s_psi : 1.73s CPU 1.74s WALL ( 539 calls) g_psi : 0.08s CPU 0.09s WALL ( 407 calls) cdiaghg : 6.83s CPU 6.84s WALL ( 528 calls) cegterg:over : 2.35s CPU 2.40s WALL ( 407 calls) cegterg:upda : 2.15s CPU 2.17s WALL ( 407 calls) cegterg:last : 0.93s CPU 0.92s WALL ( 131 calls) cdiaghg:chol : 0.41s CPU 0.41s WALL ( 528 calls) cdiaghg:inve : 0.27s CPU 0.28s WALL ( 528 calls) cdiaghg:para : 0.55s CPU 0.53s WALL ( 1056 calls) Called by h_psi: h_psi:vloc : 23.22s CPU 23.39s WALL ( 539 calls) h_psi:vnl : 4.50s CPU 4.55s WALL ( 539 calls) add_vuspsi : 2.35s CPU 2.40s WALL ( 539 calls) General routines calbec : 2.84s CPU 2.85s WALL ( 660 calls) fft : 0.20s CPU 0.20s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 25.60s CPU 25.82s WALL ( 142880 calls) interpolate : 0.09s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 8.65s CPU 8.83s WALL ( 143328 calls) PWSCF : 0m59.17s CPU 1m 2.26s WALL This run was terminated on: 17:39:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=