Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:25:25 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 117 75 20 7403 3811 520 Max 118 76 22 7406 3844 522 Sum 8453 5449 1449 533107 275667 37487 bravais-lattice index = 14 lattice parameter (alat) = 15.9846 a.u. unit-cell volume = 3721.6385 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 204.00 number of Kohn-Sham states= 244 kinetic-energy cutoff = 67.0000 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)= 15.984625 celldm(2)= 1.000000 celldm(3)= 0.911227 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.911227 ) 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 1.097421 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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) Na 9.00 22.98980 Na( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4556137 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4556137 ) 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 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4556137 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4556137 ) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4556137 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4556137 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4556137 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4556137 ) 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3658069), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3658069), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3658069), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 533107 G-vectors FFT dimensions: ( 108, 108, 96) Smooth grid: 275667 G-vectors FFT dimensions: ( 90, 90, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.62 Mb ( 972, 244) NL pseudopotentials 3.26 Mb ( 486, 440) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 7405) G-vector shells 0.03 Mb ( 3761) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.48 Mb ( 972, 976) Each subspace H/S matrix 0.40 Mb ( 162, 162) Each matrix 3.28 Mb ( 440, 2, 244) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 203.92386, renormalised to 204.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 89.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.23E-05, avg # of iterations = 8.0 total cpu time spent up to now is 58.7 secs total energy = -1965.49128694 Ry Harris-Foulkes estimate = -1965.63853242 Ry estimated scf accuracy < 0.22431345 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 4.0 total cpu time spent up to now is 80.3 secs total energy = -1965.53514953 Ry Harris-Foulkes estimate = -1965.62341406 Ry estimated scf accuracy < 0.15506857 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 2.3 total cpu time spent up to now is 97.5 secs total energy = -1965.57318719 Ry Harris-Foulkes estimate = -1965.57790763 Ry estimated scf accuracy < 0.01004528 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-06, avg # of iterations = 4.0 total cpu time spent up to now is 120.0 secs total energy = -1965.57788517 Ry Harris-Foulkes estimate = -1965.57816461 Ry estimated scf accuracy < 0.00082164 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 4.7 total cpu time spent up to now is 139.0 secs total energy = -1965.57804884 Ry Harris-Foulkes estimate = -1965.57806177 Ry estimated scf accuracy < 0.00004151 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 4.5 total cpu time spent up to now is 161.7 secs total energy = -1965.57806757 Ry Harris-Foulkes estimate = -1965.57806776 Ry estimated scf accuracy < 0.00000154 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-10, avg # of iterations = 3.5 total cpu time spent up to now is 182.3 secs total energy = -1965.57806799 Ry Harris-Foulkes estimate = -1965.57806805 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-11, avg # of iterations = 4.0 total cpu time spent up to now is 204.5 secs total energy = -1965.57806807 Ry Harris-Foulkes estimate = -1965.57806808 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 2.3 total cpu time spent up to now is 220.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34421 PWs) bands (ev): -47.3291 -47.3291 -47.3291 -47.3291 -47.3287 -47.3287 -47.3287 -47.3287 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9776 -46.9776 -46.9775 -46.9775 -46.9764 -46.9764 -46.9764 -46.9764 -19.3773 -19.3773 -19.3769 -19.3769 -19.3731 -19.3731 -19.3728 -19.3728 -19.2071 -19.2071 -19.2060 -19.2060 -19.1987 -19.1987 -19.1984 -19.1984 -19.1907 -19.1907 -19.1896 -19.1896 -19.1887 -19.1887 -19.1879 -19.1879 -19.0468 -19.0468 -19.0466 -19.0466 -19.0463 -19.0463 -19.0461 -19.0461 -19.0313 -19.0313 -19.0312 -19.0312 -19.0254 -19.0254 -19.0247 -19.0247 -18.8756 -18.8756 -18.8755 -18.8755 -18.8753 -18.8753 -18.8750 -18.8750 -18.8621 -18.8621 -18.8611 -18.8611 -18.8611 -18.8611 -18.8596 -18.8596 -18.8576 -18.8576 -18.8575 -18.8575 -18.8528 -18.8528 -18.8504 -18.8504 -18.8460 -18.8460 -18.8456 -18.8456 -18.8384 -18.8384 -18.8383 -18.8383 -2.8131 -2.8131 -2.8082 -2.8082 -2.7514 -2.7514 -2.7510 -2.7510 -2.7266 -2.7266 -2.7260 -2.7260 -2.7118 -2.7118 -2.7089 -2.7089 -2.6690 -2.6690 -2.6665 -2.6665 -2.6246 -2.6246 -2.6165 -2.6165 -2.6144 -2.6144 -2.6130 -2.6130 -2.5950 -2.5950 -2.5938 -2.5938 -1.4363 -1.4363 -1.1503 -1.1503 -1.1079 -1.1079 -1.1002 -1.1002 -1.0785 -1.0785 -1.0737 -1.0737 -0.9989 -0.9989 -0.9898 -0.9898 -0.9315 -0.9315 -0.9206 -0.9206 -0.8849 -0.8849 -0.8732 -0.8732 -0.8352 -0.8352 -0.8063 -0.8063 -0.7020 -0.7020 -0.7005 -0.7005 -0.6677 -0.6677 -0.5750 -0.5750 -0.5545 -0.5545 -0.5405 -0.5405 -0.5393 -0.5393 -0.4055 -0.4055 -0.4053 -0.4053 -0.3698 -0.3698 -0.3590 -0.3590 -0.2776 -0.2776 1.0745 1.0745 1.1508 1.1508 1.3038 1.3038 1.8963 1.8963 3.1057 3.1057 3.1509 3.1509 3.6644 3.6644 3.9276 3.9276 4.3816 4.3816 4.6289 4.6289 4.6745 4.6745 4.8190 4.8190 5.2368 5.2368 5.6771 5.6771 5.7241 5.7241 6.4214 6.4214 6.7140 6.7140 6.7241 6.7241 6.7386 6.7386 6.8001 6.8001 7.2120 7.2120 8.1875 8.1875 8.2748 8.2748 8.3820 8.3820 8.5991 8.5991 8.7667 8.7667 9.7148 9.7148 9.8221 9.8221 10.1830 10.1830 10.2882 10.2882 10.5858 10.5858 10.9788 10.9788 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.3658 ( 34526 PWs) bands (ev): -47.3290 -47.3290 -47.3290 -47.3290 -47.3288 -47.3288 -47.3288 -47.3288 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9776 -46.9776 -46.9776 -46.9776 -46.9764 -46.9764 -46.9764 -46.9764 -19.3762 -19.3762 -19.3759 -19.3759 -19.3741 -19.3741 -19.3738 -19.3738 -19.2050 -19.2050 -19.2043 -19.2043 -19.2007 -19.2007 -19.2006 -19.2006 -19.1901 -19.1901 -19.1893 -19.1893 -19.1890 -19.1890 -19.1887 -19.1887 -19.0466 -19.0466 -19.0464 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-0.4208 -0.4208 -0.4172 -0.4172 -0.4090 -0.4090 -0.3909 -0.3909 -0.3387 -0.3387 0.8966 0.8966 1.2116 1.2116 1.2129 1.2129 1.2997 1.2997 2.5820 2.5820 2.6118 2.6118 4.2325 4.2325 4.6974 4.6974 4.9536 4.9536 4.9976 4.9976 5.0092 5.0092 5.1153 5.1153 5.2834 5.2834 5.7600 5.7600 5.9931 5.9931 6.1096 6.1096 6.2454 6.2454 6.3655 6.3655 7.0601 7.0601 7.0674 7.0674 7.9608 7.9608 8.2895 8.2895 8.6551 8.6551 8.9173 8.9173 9.0659 9.0659 9.3519 9.3519 9.3859 9.3859 9.6165 9.6165 9.6567 9.6567 9.6952 9.6953 9.8211 9.8211 10.1162 10.1162 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 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4.8016 5.4267 5.4267 5.5347 5.5347 5.9294 5.9294 5.9783 5.9783 6.0835 6.0835 6.2417 6.2417 6.8087 6.8087 7.1112 7.1112 7.2332 7.2332 7.6624 7.6624 8.0786 8.0786 8.2129 8.2129 8.2950 8.2950 8.5638 8.5638 9.0466 9.0466 9.1036 9.1036 9.6867 9.6867 9.8218 9.8218 10.1473 10.1473 10.3422 10.3422 10.3934 10.3934 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3658 ( 34456 PWs) bands (ev): -47.3290 -47.3290 -47.3290 -47.3290 -47.3288 -47.3288 -47.3288 -47.3288 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9776 -46.9776 -46.9776 -46.9776 -46.9764 -46.9764 -46.9764 -46.9764 -19.3761 -19.3761 -19.3760 -19.3760 -19.3740 -19.3740 -19.3738 -19.3738 -19.2048 -19.2048 -19.2045 -19.2045 -19.2006 -19.2006 -19.2006 -19.2006 -19.1898 -19.1898 -19.1894 -19.1894 -19.1889 -19.1889 -19.1887 -19.1887 -19.0465 -19.0465 -19.0464 -19.0464 -19.0463 -19.0463 -19.0461 -19.0461 -19.0313 -19.0313 -19.0312 -19.0312 -19.0253 -19.0253 -19.0250 -19.0250 -18.8754 -18.8754 -18.8753 -18.8753 -18.8752 -18.8752 -18.8750 -18.8750 -18.8612 -18.8612 -18.8608 -18.8608 -18.8605 -18.8605 -18.8600 -18.8600 -18.8577 -18.8577 -18.8571 -18.8571 -18.8525 -18.8525 -18.8515 -18.8515 -18.8466 -18.8466 -18.8464 -18.8464 -18.8387 -18.8387 -18.8385 -18.8385 -2.8002 -2.8002 -2.7977 -2.7977 -2.7409 -2.7409 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8.9369 9.2573 9.2573 9.4094 9.4094 9.5172 9.5172 9.9129 9.9129 10.0337 10.0338 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9275 0.9275 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 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 0.0000 0.0000 k = 0.3333 0.3333 0.3658 ( 34493 PWs) bands (ev): -47.3290 -47.3290 -47.3290 -47.3290 -47.3288 -47.3288 -47.3288 -47.3288 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9924 -46.9776 -46.9776 -46.9776 -46.9776 -46.9764 -46.9764 -46.9764 -46.9764 -19.3761 -19.3761 -19.3760 -19.3760 -19.3739 -19.3739 -19.3739 -19.3739 -19.2048 -19.2048 -19.2046 -19.2046 -19.2006 -19.2006 -19.2006 -19.2006 -19.1898 -19.1898 -19.1896 -19.1896 -19.1888 -19.1888 -19.1888 -19.1888 -19.0465 -19.0465 -19.0464 -19.0464 -19.0463 -19.0463 -19.0462 -19.0462 -19.0313 -19.0313 -19.0312 -19.0312 -19.0252 -19.0252 -19.0251 -19.0251 -18.8755 -18.8755 -18.8754 -18.8754 -18.8751 -18.8751 -18.8750 -18.8750 -18.8610 -18.8610 -18.8608 -18.8608 -18.8603 -18.8603 -18.8600 -18.8600 -18.8578 -18.8578 -18.8574 -18.8574 -18.8523 -18.8523 -18.8517 -18.8517 -18.8466 -18.8466 -18.8464 -18.8464 -18.8387 -18.8387 -18.8385 -18.8385 -2.7998 -2.7998 -2.7981 -2.7981 -2.7409 -2.7409 -2.7404 -2.7404 -2.7223 -2.7223 -2.7219 -2.7219 -2.7078 -2.7078 -2.7073 -2.7073 -2.6616 -2.6616 -2.6570 -2.6570 -2.6217 -2.6217 -2.6206 -2.6206 -2.6125 -2.6125 -2.6117 -2.6117 -2.5956 -2.5956 -2.5928 -2.5928 -1.2143 -1.2143 -1.1821 -1.1821 -1.0982 -1.0982 -1.0925 -1.0925 -1.0840 -1.0840 -1.0657 -1.0657 -0.9844 -0.9844 -0.9775 -0.9775 -0.9314 -0.9314 -0.9240 -0.9240 -0.8608 -0.8608 -0.8561 -0.8561 -0.8341 -0.8341 -0.8249 -0.8249 -0.6948 -0.6948 -0.6888 -0.6888 -0.5841 -0.5841 -0.5732 -0.5732 -0.5579 -0.5579 -0.5487 -0.5487 -0.5217 -0.5217 -0.4592 -0.4592 -0.4161 -0.4161 -0.4058 -0.4058 -0.3816 -0.3816 -0.3538 -0.3538 0.8249 0.8249 1.0173 1.0173 1.0836 1.0836 1.3779 1.3779 2.3564 2.3564 2.5032 2.5032 4.2049 4.2049 4.6378 4.6378 4.9606 4.9606 5.1748 5.1748 5.4408 5.4408 5.5302 5.5302 5.7557 5.7557 5.9449 5.9449 6.2853 6.2853 6.4133 6.4133 6.6236 6.6236 6.8583 6.8583 7.0475 7.0475 7.1936 7.1936 7.5653 7.5653 7.8825 7.8825 7.9541 7.9541 8.4706 8.4706 8.5481 8.5481 8.6522 8.6522 8.8176 8.8176 8.9667 8.9667 9.0479 9.0479 9.6394 9.6394 9.7619 9.7619 10.0554 10.0554 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.9904 0.1259 0.1259 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 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5038 ev ! total energy = -1965.57806807 Ry Harris-Foulkes estimate = -1965.57806808 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1178.78841235 Ry hartree contribution = 684.78055282 Ry xc contribution = -433.10324496 Ry ewald contribution = -1038.46653118 Ry smearing contrib. (-TS) = -0.00043240 Ry convergence has been achieved in 9 iterations Writing output data file Na3Hg2.save init_run : 5.93s CPU 6.09s WALL ( 1 calls) electrons : 210.51s CPU 213.18s WALL ( 1 calls) Called by init_run: wfcinit : 5.15s CPU 5.22s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 186.11s CPU 187.23s WALL ( 10 calls) sum_band : 22.36s CPU 23.16s WALL ( 10 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.20s CPU 0.21s WALL ( 10 calls) newd : 1.64s CPU 2.38s WALL ( 10 calls) mix_rho : 0.16s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.26s WALL ( 126 calls) cegterg : 181.98s CPU 183.06s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.83s WALL ( 60 calls) addusdens : 1.07s CPU 1.76s WALL ( 10 calls) Called by *egterg: h_psi : 114.00s CPU 114.82s WALL ( 328 calls) s_psi : 8.48s CPU 8.44s WALL ( 328 calls) g_psi : 0.23s CPU 0.22s WALL ( 262 calls) cdiaghg : 37.28s CPU 37.41s WALL ( 316 calls) cegterg:over : 10.59s CPU 10.56s WALL ( 262 calls) cegterg:upda : 8.34s CPU 8.39s WALL ( 262 calls) cegterg:last : 2.88s CPU 2.89s WALL ( 60 calls) cdiaghg:chol : 1.94s CPU 2.01s WALL ( 316 calls) cdiaghg:inve : 1.64s CPU 1.68s WALL ( 316 calls) cdiaghg:para : 3.34s CPU 3.31s WALL ( 632 calls) Called by h_psi: h_psi:vloc : 97.86s CPU 98.65s WALL ( 328 calls) h_psi:vnl : 15.62s CPU 15.66s WALL ( 328 calls) add_vuspsi : 7.63s CPU 7.64s WALL ( 328 calls) General routines calbec : 10.65s CPU 10.69s WALL ( 388 calls) fft : 0.61s CPU 0.60s WALL ( 304 calls) ffts : 0.10s CPU 0.10s WALL ( 80 calls) fftw : 109.31s CPU 109.89s WALL ( 203824 calls) interpolate : 0.25s CPU 0.25s WALL ( 80 calls) Parallel routines fft_scatter : 52.28s CPU 52.94s WALL ( 204208 calls) PWSCF : 3m45.86s CPU 3m50.68s WALL This run was terminated on: 22:29:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=