Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:58:59 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 57 25 7 3741 1088 173 Max 58 26 8 3754 1110 178 Sum 2077 925 277 134925 39573 6327 bravais-lattice index = 14 lattice parameter (alat) = 7.9180 a.u. unit-cell volume = 940.6868 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 46.0000 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)= 7.917952 celldm(2)= 1.000000 celldm(3)= 1.894988 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 1.894988 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.527708 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 16 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 = 5 180 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1759026), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1759026), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1759026), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1759026), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1759026), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1759026), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1759026), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1759026), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1759026), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1759026), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 134925 G-vectors FFT dimensions: ( 54, 54, 100) Smooth grid: 39573 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 304, 46) NL pseudopotentials 0.35 Mb ( 152, 150) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3745) G-vector shells 0.01 Mb ( 1744) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 304, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.21 Mb ( 150, 2, 46) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 37.99989, renormalised to 38.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 5.5 secs total energy = -223.14983921 Ry Harris-Foulkes estimate = -223.52165095 Ry estimated scf accuracy < 0.44633853 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 3.9 total cpu time spent up to now is 8.3 secs total energy = -222.89610111 Ry Harris-Foulkes estimate = -223.98926425 Ry estimated scf accuracy < 4.06772058 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.1 total cpu time spent up to now is 10.4 secs total energy = -223.01098492 Ry Harris-Foulkes estimate = -223.79295065 Ry estimated scf accuracy < 7.14270973 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.3 secs total energy = -223.48378676 Ry Harris-Foulkes estimate = -223.50593345 Ry estimated scf accuracy < 0.33121977 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 14.1 secs total energy = -223.46289044 Ry Harris-Foulkes estimate = -223.48945296 Ry estimated scf accuracy < 0.28113920 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.8 secs total energy = -223.46290922 Ry Harris-Foulkes estimate = -223.47051542 Ry estimated scf accuracy < 0.07190327 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 17.5 secs total energy = -223.46621533 Ry Harris-Foulkes estimate = -223.46656670 Ry estimated scf accuracy < 0.00253208 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-06, avg # of iterations = 4.5 total cpu time spent up to now is 20.7 secs total energy = -223.46802786 Ry Harris-Foulkes estimate = -223.46848119 Ry estimated scf accuracy < 0.00557185 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-06, avg # of iterations = 2.0 total cpu time spent up to now is 22.6 secs total energy = -223.46659022 Ry Harris-Foulkes estimate = -223.46920598 Ry estimated scf accuracy < 0.03938627 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-06, avg # of iterations = 3.0 total cpu time spent up to now is 24.8 secs total energy = -223.46639460 Ry Harris-Foulkes estimate = -223.46738693 Ry estimated scf accuracy < 0.00642656 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-06, avg # of iterations = 1.6 total cpu time spent up to now is 26.6 secs total energy = -223.46673400 Ry Harris-Foulkes estimate = -223.46814187 Ry estimated scf accuracy < 0.04368315 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 28.4 secs total energy = -223.46717647 Ry Harris-Foulkes estimate = -223.46732215 Ry estimated scf accuracy < 0.00194469 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 30.1 secs total energy = -223.46718353 Ry Harris-Foulkes estimate = -223.46727931 Ry estimated scf accuracy < 0.00084476 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 1.0 total cpu time spent up to now is 31.9 secs total energy = -223.46722750 Ry Harris-Foulkes estimate = -223.46720575 Ry estimated scf accuracy < 0.00009677 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 3.9 total cpu time spent up to now is 34.0 secs total energy = -223.46718680 Ry Harris-Foulkes estimate = -223.46724261 Ry estimated scf accuracy < 0.00030577 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 1.1 total cpu time spent up to now is 35.8 secs total energy = -223.46714332 Ry Harris-Foulkes estimate = -223.46720106 Ry estimated scf accuracy < 0.00023665 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 3.2 total cpu time spent up to now is 38.0 secs total energy = -223.46716845 Ry Harris-Foulkes estimate = -223.46717103 Ry estimated scf accuracy < 0.00011081 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 1.0 total cpu time spent up to now is 39.8 secs total energy = -223.46717004 Ry Harris-Foulkes estimate = -223.46716999 Ry estimated scf accuracy < 0.00001326 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 1.1 total cpu time spent up to now is 41.6 secs total energy = -223.46716975 Ry Harris-Foulkes estimate = -223.46717038 Ry estimated scf accuracy < 0.00000478 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 1.3 total cpu time spent up to now is 43.5 secs total energy = -223.46717110 Ry Harris-Foulkes estimate = -223.46716981 Ry estimated scf accuracy < 0.00000379 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-09, avg # of iterations = 1.0 total cpu time spent up to now is 45.3 secs total energy = -223.46716714 Ry Harris-Foulkes estimate = -223.46717119 Ry estimated scf accuracy < 0.00000684 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-09, avg # of iterations = 4.0 total cpu time spent up to now is 47.7 secs total energy = -223.46716827 Ry Harris-Foulkes estimate = -223.46716827 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-11, avg # of iterations = 4.3 total cpu time spent up to now is 50.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4969 PWs) bands (ev): -13.1871 -13.1871 -12.6223 -12.6223 -12.1549 -12.1549 -10.6498 -10.6498 -5.9104 -5.9104 -5.3487 -5.3487 -4.4960 -4.4960 -3.7726 -3.7726 -3.4358 -3.4358 -1.8963 -1.8963 -1.2458 -1.2458 -0.9078 -0.9078 -0.7663 -0.7663 -0.0561 -0.0561 0.0461 0.0461 0.1177 0.1177 0.2693 0.2693 0.4115 0.4115 1.0687 1.0687 1.2204 1.2204 1.2485 1.2485 3.5696 3.5696 8.7290 8.7290 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 0.7785 0.7785 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1759 ( 4956 PWs) bands (ev): -13.0888 -13.0888 -12.7577 -12.7577 -12.1448 -12.1448 -10.6375 -10.6375 -5.8219 -5.8219 -5.3490 -5.3490 -4.3917 -4.3917 -3.7757 -3.7757 -3.4358 -3.4358 -2.0184 -2.0184 -1.5502 -1.5502 -0.8414 -0.8414 -0.6854 -0.6854 -0.1126 -0.1126 -0.0039 -0.0039 0.1331 0.1331 0.2421 0.2421 0.3253 0.3253 0.8975 0.8975 1.2612 1.2612 1.3004 1.3004 4.3255 4.3255 8.9193 8.9193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 4967 PWs) bands (ev): -13.1603 -13.1603 -12.6109 -12.6109 -12.1317 -12.1317 -10.6523 -10.6523 -5.9208 -5.9208 -5.3656 -5.3656 -4.5099 -4.5099 -3.7983 -3.7983 -3.5084 -3.5084 -2.3986 -2.3986 -1.1849 -1.1849 -0.7360 -0.7360 -0.6252 -0.6252 -0.1776 -0.1776 0.1093 0.1093 0.2537 0.2537 0.3802 0.3802 0.5120 0.5120 1.0731 1.0731 1.1158 1.1158 1.1817 1.1817 3.8459 3.8459 8.5594 8.5594 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 0.7170 0.7170 0.0991 0.0991 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1759 ( 4967 PWs) bands (ev): -13.0637 -13.0637 -12.7405 -12.7405 -12.1245 -12.1245 -10.6429 -10.6429 -5.8316 -5.8316 -5.3658 -5.3658 -4.4014 -4.4014 -3.8010 -3.8010 -3.5078 -3.5078 -2.3273 -2.3273 -1.8107 -1.8107 -0.6135 -0.6135 -0.4990 -0.4990 -0.1942 -0.1942 0.0266 0.0266 0.2537 0.2537 0.3368 0.3368 0.3895 0.3895 1.0437 1.0437 1.1841 1.1841 1.2299 1.2299 4.5034 4.5034 8.6095 8.6095 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 0.9565 0.9565 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 4981 PWs) bands (ev): -13.1054 -13.1054 -12.5880 -12.5880 -12.0846 -12.0846 -10.6574 -10.6574 -5.9441 -5.9441 -5.4048 -5.4048 -4.5405 -4.5405 -3.8649 -3.8649 -3.6699 -3.6699 -2.9206 -2.9206 -1.0641 -1.0641 -0.7495 -0.7495 -0.4945 -0.4945 -0.3591 -0.3591 0.3433 0.3433 0.4079 0.4079 0.5329 0.5329 0.5799 0.5799 1.0576 1.0576 1.0839 1.0839 1.2155 1.2155 4.5158 4.5158 7.0923 7.0923 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 0.8883 0.8883 0.5336 0.5336 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1759 ( 4964 PWs) bands (ev): -13.0126 -13.0126 -12.7056 -12.7056 -12.0822 -12.0822 -10.6546 -10.6546 -5.8545 -5.8545 -5.4046 -5.4046 -4.4223 -4.4223 -3.8662 -3.8662 -3.6599 -3.6599 -2.8443 -2.8443 -1.8242 -1.8242 -0.7197 -0.7197 -0.4238 -0.4238 -0.2447 -0.2447 0.1881 0.1881 0.4090 0.4090 0.4722 0.4722 0.8796 0.8796 1.0314 1.0314 1.0879 1.0879 1.2380 1.2380 5.0167 5.0167 7.2212 7.2212 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 0.9819 0.9819 0.4614 0.4614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4946 PWs) bands (ev): -13.0773 -13.0773 -12.5764 -12.5764 -12.0606 -12.0606 -10.6600 -10.6600 -5.9573 -5.9573 -5.4270 -5.4270 -4.5576 -4.5576 -3.9021 -3.9021 -3.7847 -3.7847 -3.0516 -3.0516 -1.0000 -1.0000 -0.7954 -0.7954 -0.6229 -0.6229 -0.2251 -0.2251 0.3428 0.3428 0.4593 0.4593 0.5418 0.5418 0.6149 0.6149 1.0027 1.0027 1.2421 1.2421 1.2793 1.2793 5.1272 5.1272 6.1739 6.1739 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1759 ( 4966 PWs) bands (ev): -12.9868 -12.9868 -12.6879 -12.6879 -12.0602 -12.0602 -10.6609 -10.6609 -5.8682 -5.8682 -5.4265 -5.4265 -4.4336 -4.4336 -3.9024 -3.9024 -3.7639 -3.7639 -2.9862 -2.9862 -1.8156 -1.8156 -0.8430 -0.8430 -0.5159 -0.5159 -0.1185 -0.1185 0.2632 0.2632 0.5207 0.5207 0.6056 0.6056 0.8215 0.8215 1.0003 1.0003 1.1874 1.1874 1.3107 1.3107 5.6279 5.6279 6.2594 6.2594 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 0.9981 0.9981 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 4974 PWs) bands (ev): -13.1372 -13.1372 -12.5998 -12.5998 -12.1135 -12.1135 -10.6518 -10.6518 -5.9277 -5.9277 -5.3691 -5.3691 -4.5188 -4.5188 -3.8249 -3.8249 -3.5504 -3.5504 -2.4447 -2.4447 -1.1521 -1.1521 -1.0406 -1.0406 -0.4426 -0.4426 -0.2514 -0.2514 -0.0997 -0.0997 0.2333 0.2333 0.5167 0.5167 0.6048 0.6048 1.0336 1.0336 1.1497 1.1497 1.2288 1.2288 4.0988 4.0988 8.0243 8.0243 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 0.9789 0.9789 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1759 ( 4965 PWs) bands (ev): -13.0421 -13.0421 -12.7248 -12.7248 -12.1082 -12.1082 -10.6448 -10.6448 -5.8387 -5.8387 -5.3688 -5.3688 -4.4082 -4.4082 -3.8263 -3.8263 -3.5472 -3.5472 -2.3673 -2.3673 -1.7908 -1.7908 -0.9735 -0.9735 -0.3993 -0.3993 -0.2466 -0.2466 -0.1393 -0.1393 0.2052 0.2052 0.4193 0.4193 0.7511 0.7511 1.0466 1.0466 1.1091 1.1091 1.2768 1.2768 4.7081 4.7081 8.1104 8.1104 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 0.9469 0.9469 0.1522 0.1522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 4955 PWs) bands (ev): -13.0901 -13.0901 -12.5774 -12.5774 -12.0766 -12.0766 -10.6511 -10.6511 -5.9420 -5.9420 -5.3751 -5.3751 -4.5395 -4.5395 -3.8716 -3.8716 -3.5990 -3.5990 -2.7679 -2.7679 -1.0743 -1.0743 -1.0054 -1.0054 -0.5096 -0.5096 -0.4387 -0.4387 -0.0184 -0.0184 0.2327 0.2327 0.5391 0.5391 0.5957 0.5957 1.0908 1.0908 1.1530 1.1530 1.1904 1.1904 4.5441 4.5441 7.1068 7.1068 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 0.4093 0.4093 0.0071 0.0071 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1759 ( 4957 PWs) bands (ev): -12.9982 -12.9982 -12.6930 -12.6930 -12.0748 -12.0748 -10.6492 -10.6492 -5.8531 -5.8531 -5.3745 -5.3745 -4.4233 -4.4233 -3.8715 -3.8715 -3.5918 -3.5918 -2.6899 -2.6899 -1.7899 -1.7899 -0.9299 -0.9299 -0.4849 -0.4849 -0.4039 -0.4039 -0.1161 -0.1161 0.2072 0.2072 0.4809 0.4809 0.8933 0.8933 1.0795 1.0795 1.1337 1.1337 1.2150 1.2150 5.0978 5.0978 7.1974 7.1974 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 0.6127 0.6127 0.0287 0.0287 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 4946 PWs) bands (ev): -13.0660 -13.0660 -12.5661 -12.5661 -12.0580 -12.0580 -10.6507 -10.6507 -5.9493 -5.9493 -5.3769 -5.3769 -4.5513 -4.5513 -3.8763 -3.8763 -3.6414 -3.6414 -2.9503 -2.9503 -1.0063 -1.0063 -0.9627 -0.9627 -0.6008 -0.6008 -0.5272 -0.5272 0.2026 0.2026 0.2807 0.2807 0.5284 0.5284 0.5958 0.5958 1.0278 1.0278 1.0451 1.0451 1.1913 1.1913 4.6854 4.6854 6.8730 6.8730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.9521 0.9521 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1759 ( 4952 PWs) bands (ev): -12.9760 -12.9760 -12.6769 -12.6769 -12.0576 -12.0576 -10.6516 -10.6516 -5.8602 -5.8602 -5.3768 -5.3768 -4.4316 -4.4316 -3.8782 -3.8782 -3.6275 -3.6275 -2.8795 -2.8795 -1.7839 -1.7839 -0.9326 -0.9326 -0.5362 -0.5362 -0.3591 -0.3591 0.0392 0.0392 0.2161 0.2161 0.4359 0.4359 0.9150 0.9150 1.0792 1.0792 1.0984 1.0984 1.1512 1.1512 5.2280 5.2280 6.9510 6.9510 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 0.6182 0.6182 0.2831 0.2831 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 4944 PWs) bands (ev): -13.0589 -13.0589 -12.5561 -12.5561 -12.0607 -12.0607 -10.6384 -10.6384 -5.9369 -5.9369 -5.3102 -5.3102 -4.5408 -4.5408 -3.8414 -3.8414 -3.4536 -3.4536 -2.4879 -2.4879 -1.5247 -1.5247 -0.9775 -0.9775 -0.8660 -0.8660 -0.3742 -0.3742 -0.3201 -0.3201 0.0438 0.0438 0.4134 0.4134 0.4871 0.4871 0.9895 0.9895 1.1039 1.1039 1.2231 1.2231 4.2842 4.2842 7.7419 7.7419 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 0.9992 0.9992 0.2087 0.2087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1759 ( 4953 PWs) bands (ev): -12.9691 -12.9691 -12.6676 -12.6676 -12.0599 -12.0599 -10.6383 -10.6383 -5.8488 -5.8488 -5.3100 -5.3100 -4.4275 -4.4275 -3.8435 -3.8435 -3.4485 -3.4485 -2.4097 -2.4097 -1.7258 -1.7258 -1.4231 -1.4231 -0.6973 -0.6973 -0.5187 -0.5187 -0.3652 -0.3652 0.0525 0.0525 0.3496 0.3496 0.6042 0.6042 1.0437 1.0437 1.0989 1.0989 1.2695 1.2695 4.9083 4.9083 7.8208 7.8208 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 0.9567 0.9567 0.2761 0.2761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 4940 PWs) bands (ev): -13.0432 -13.0432 -12.5454 -12.5454 -12.0529 -12.0529 -10.6321 -10.6321 -5.9341 -5.9341 -5.2749 -5.2749 -4.5428 -4.5428 -3.8082 -3.8082 -3.3399 -3.3399 -2.5382 -2.5382 -1.4662 -1.4662 -1.1279 -1.1279 -0.9505 -0.9505 -0.3215 -0.3215 -0.3100 -0.3100 -0.0338 -0.0338 0.0834 0.0834 0.3605 0.3605 1.0567 1.0567 1.1146 1.1146 1.1643 1.1643 4.1196 4.1196 8.1739 8.1739 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 0.8948 0.8948 0.1071 0.1071 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1759 ( 4942 PWs) bands (ev): -12.9544 -12.9544 -12.6547 -12.6547 -12.0525 -12.0525 -10.6329 -10.6329 -5.8462 -5.8462 -5.2755 -5.2755 -4.4303 -4.4303 -3.8131 -3.8131 -3.3380 -3.3380 -2.4630 -2.4630 -1.7218 -1.7218 -1.3567 -1.3567 -0.8461 -0.8461 -0.5783 -0.5783 -0.3527 -0.3527 -0.0967 -0.0967 0.2569 0.2569 0.3025 0.3025 0.9989 0.9989 1.2064 1.2064 1.2294 1.2294 4.7740 4.7740 8.2503 8.2503 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 0.9983 0.9983 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4952 PWs) bands (ev): -13.0316 -13.0316 -12.5349 -12.5349 -12.0503 -12.0503 -10.6228 -10.6228 -5.9270 -5.9270 -5.2236 -5.2236 -4.5401 -4.5401 -3.7643 -3.7643 -3.1664 -3.1664 -1.8432 -1.8432 -1.7914 -1.7914 -1.7226 -1.7226 -0.9408 -0.9408 -0.5003 -0.5003 -0.4964 -0.4964 -0.1272 -0.1272 0.0189 0.0189 0.1193 0.1193 1.0028 1.0028 1.2171 1.2171 1.2265 1.2265 3.9125 3.9125 8.7327 8.7327 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 0.9978 0.9978 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1759 ( 4944 PWs) bands (ev): -12.9435 -12.9435 -12.6434 -12.6434 -12.0500 -12.0500 -10.6234 -10.6234 -5.8400 -5.8400 -5.2246 -5.2246 -4.4307 -4.4307 -3.7709 -3.7709 -3.1664 -3.1664 -1.8891 -1.8891 -1.7342 -1.7342 -1.6443 -1.6443 -1.3564 -1.3564 -0.6843 -0.6843 -0.5981 -0.5981 -0.0624 -0.0624 -0.0054 -0.0054 0.1970 0.1970 0.9067 0.9067 1.2528 1.2528 1.2785 1.2785 4.6285 4.6285 8.8156 8.8156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.0858 ev ! total energy = -223.46716828 Ry Harris-Foulkes estimate = -223.46716829 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -72.67657410 Ry hartree contribution = 54.75943517 Ry xc contribution = -69.29809293 Ry ewald contribution = -136.25076682 Ry smearing contrib. (-TS) = -0.00116961 Ry convergence has been achieved in 23 iterations Writing output data file HgNCl3.save init_run : 0.94s CPU 1.10s WALL ( 1 calls) electrons : 42.30s CPU 47.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.56s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 31.27s CPU 32.84s WALL ( 23 calls) sum_band : 8.14s CPU 9.63s WALL ( 23 calls) v_of_rho : 0.16s CPU 0.14s WALL ( 24 calls) v_h : 0.01s CPU 0.01s WALL ( 24 calls) v_xc : 0.15s CPU 0.13s WALL ( 24 calls) newd : 2.67s CPU 4.37s WALL ( 24 calls) mix_rho : 0.10s CPU 0.11s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.15s WALL ( 940 calls) cegterg : 28.48s CPU 28.91s WALL ( 460 calls) Called by sum_band: sum_band:bec : 2.00s CPU 1.95s WALL ( 460 calls) addusdens : 1.63s CPU 3.06s WALL ( 23 calls) Called by *egterg: h_psi : 18.52s CPU 18.83s WALL ( 1475 calls) s_psi : 1.48s CPU 1.47s WALL ( 1475 calls) g_psi : 0.08s CPU 0.05s WALL ( 995 calls) cdiaghg : 5.98s CPU 6.03s WALL ( 1455 calls) cegterg:over : 0.82s CPU 0.86s WALL ( 995 calls) cegterg:upda : 0.59s CPU 0.69s WALL ( 995 calls) cegterg:last : 0.30s CPU 0.31s WALL ( 460 calls) cdiaghg:chol : 0.31s CPU 0.37s WALL ( 1455 calls) cdiaghg:inve : 0.19s CPU 0.21s WALL ( 1455 calls) cdiaghg:para : 0.30s CPU 0.34s WALL ( 2910 calls) Called by h_psi: h_psi:vloc : 15.20s CPU 15.52s WALL ( 1475 calls) h_psi:vnl : 3.26s CPU 3.24s WALL ( 1475 calls) add_vuspsi : 1.66s CPU 1.66s WALL ( 1475 calls) General routines calbec : 2.14s CPU 2.16s WALL ( 1935 calls) fft : 0.37s CPU 0.37s WALL ( 728 calls) ffts : 0.03s CPU 0.03s WALL ( 188 calls) fftw : 16.93s CPU 17.34s WALL ( 239916 calls) interpolate : 0.11s CPU 0.11s WALL ( 188 calls) Parallel routines fft_scatter : 7.46s CPU 7.62s WALL ( 240832 calls) PWSCF : 46.22s CPU 53.90s WALL This run was terminated on: 16:59:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=