Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:25:21 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 119 76 20 7599 3921 532 Max 120 77 21 7604 3946 537 Sum 8585 5513 1465 547279 283141 38455 bravais-lattice index = 14 lattice parameter (alat) = 16.1005 a.u. unit-cell volume = 3820.9407 (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)= 16.100465 celldm(2)= 1.000000 celldm(3)= 0.915493 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 0.915493 ) 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 1.092308 ) 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 ) ( 0.4577465 ) 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 ) ( 0.4577465 ) 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 ) ( -0.4577465 ) 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 ) ( -0.4577465 ) 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 ) ( -0.4577465 ) 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 ) ( -0.4577465 ) 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 ) ( 0.4577465 ) 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 ) ( 0.4577465 ) 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 0.3641026), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3641026), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3641026), 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: 547279 G-vectors FFT dimensions: ( 108, 108, 96) Smooth grid: 283141 G-vectors FFT dimensions: ( 90, 90, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.69 Mb ( 990, 244) NL pseudopotentials 3.32 Mb ( 495, 440) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 7601) G-vector shells 0.03 Mb ( 3700) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.74 Mb ( 990, 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 7.6 secs per-process dynamical memory: 90.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.84E-05, avg # of iterations = 7.3 total cpu time spent up to now is 55.6 secs total energy = -1965.40165140 Ry Harris-Foulkes estimate = -1965.53740529 Ry estimated scf accuracy < 0.21305566 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 4.2 total cpu time spent up to now is 77.6 secs total energy = -1965.44330060 Ry Harris-Foulkes estimate = -1965.51827421 Ry estimated scf accuracy < 0.12849203 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-05, avg # of iterations = 2.3 total cpu time spent up to now is 94.8 secs total energy = -1965.47520767 Ry Harris-Foulkes estimate = -1965.47941682 Ry estimated scf accuracy < 0.00889266 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 5.3 total cpu time spent up to now is 118.8 secs total energy = -1965.47937949 Ry Harris-Foulkes estimate = -1965.47979071 Ry estimated scf accuracy < 0.00103039 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-07, avg # of iterations = 3.3 total cpu time spent up to now is 136.1 secs total energy = -1965.47956227 Ry Harris-Foulkes estimate = -1965.47958061 Ry estimated scf accuracy < 0.00004905 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 4.5 total cpu time spent up to now is 159.2 secs total energy = -1965.47958992 Ry Harris-Foulkes estimate = -1965.47958996 Ry estimated scf accuracy < 0.00000170 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-10, avg # of iterations = 3.2 total cpu time spent up to now is 179.1 secs total energy = -1965.47959039 Ry Harris-Foulkes estimate = -1965.47959040 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 4.0 total cpu time spent up to now is 201.6 secs total energy = -1965.47959045 Ry Harris-Foulkes estimate = -1965.47959046 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-12, avg # of iterations = 2.0 total cpu time spent up to now is 216.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35399 PWs) bands (ev): -47.9184 -47.9184 -47.9183 -47.9183 -47.9181 -47.9181 -47.9180 -47.9180 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.2858 -47.2858 -47.2858 -47.2858 -47.2831 -47.2831 -47.2831 -47.2831 -19.9685 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-1.1021 -1.0911 -1.0911 -1.0392 -1.0392 -1.0264 -1.0264 -0.9724 -0.9724 -0.9593 -0.9593 -0.9263 -0.9263 -0.9058 -0.9058 -0.7888 -0.7888 -0.7707 -0.7707 -0.7563 -0.7563 -0.6662 -0.6662 -0.6575 -0.6575 -0.6550 -0.6550 -0.6516 -0.6516 -0.5321 -0.5321 -0.5304 -0.5304 -0.5052 -0.5052 -0.4851 -0.4851 -0.3632 -0.3632 0.9823 0.9823 1.0542 1.0542 1.1840 1.1840 1.7492 1.7492 3.0028 3.0028 3.0394 3.0394 3.3593 3.3593 3.7661 3.7661 4.1643 4.1643 4.4741 4.4741 4.5143 4.5143 4.7039 4.7039 4.9849 4.9849 5.3486 5.3486 5.3930 5.3930 6.1052 6.1052 6.6851 6.6851 6.6885 6.6885 6.6954 6.6954 6.7668 6.7668 6.8540 6.8540 8.0988 8.0988 8.1126 8.1126 8.1706 8.1706 8.2421 8.2421 8.4314 8.4314 9.3215 9.3215 9.4207 9.4207 9.8735 9.8735 10.2105 10.2105 10.2815 10.2815 10.5059 10.5059 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 0.0012 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 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 0.3641 ( 35298 PWs) bands (ev): -47.9183 -47.9183 -47.9182 -47.9182 -47.9181 -47.9181 -47.9181 -47.9181 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3815 -47.3815 -47.2858 -47.2858 -47.2858 -47.2858 -47.2831 -47.2831 -47.2831 -47.2831 -19.9680 -19.9680 -19.9670 -19.9670 -19.9652 -19.9652 -19.9642 -19.9642 -19.8019 -19.8019 -19.8003 -19.8003 -19.7973 -19.7973 -19.7957 -19.7957 -19.7672 -19.7672 -19.7671 -19.7671 -19.7644 -19.7644 -19.7641 -19.7641 -19.4414 -19.4414 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-0.6591 -0.5468 -0.5468 -0.5413 -0.5413 -0.5261 -0.5261 -0.5252 -0.5252 -0.4378 -0.4378 0.7613 0.7613 1.0933 1.0933 1.1170 1.1170 1.1791 1.1791 2.4586 2.4586 2.4857 2.4857 4.0672 4.0672 4.4575 4.4575 4.8109 4.8109 4.8229 4.8229 4.8651 4.8651 4.9306 4.9306 5.1270 5.1270 5.5435 5.5435 5.8816 5.8816 5.9585 5.9585 6.0473 6.0473 6.1655 6.1655 6.7121 6.7121 6.7159 6.7159 7.6760 7.6760 8.1080 8.1080 8.5835 8.5835 8.6658 8.6658 8.7581 8.7581 9.0958 9.0958 9.1500 9.1500 9.2092 9.2092 9.3729 9.3729 9.3843 9.3843 9.4682 9.4682 9.7593 9.7594 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 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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 0.3333-0.0000 ( 35316 PWs) bands (ev): -47.9183 -47.9183 -47.9183 -47.9183 -47.9180 -47.9180 -47.9180 -47.9180 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.2858 -47.2858 -47.2858 -47.2858 -47.2831 -47.2831 -47.2831 -47.2831 -19.9678 -19.9678 -19.9665 -19.9665 -19.9659 -19.9659 -19.9645 -19.9645 -19.8016 -19.8016 -19.7993 -19.7993 -19.7984 -19.7984 -19.7961 -19.7961 -19.7687 -19.7687 -19.7685 -19.7685 -19.7628 -19.7628 -19.7627 -19.7627 -19.4401 -19.4401 -19.4400 -19.4400 -19.4374 -19.4374 -19.4374 -19.4374 -19.3430 -19.3430 -19.3429 -19.3429 -19.3319 -19.3319 -19.3317 -19.3317 -19.2726 -19.2726 -19.2723 -19.2723 -19.2708 -19.2708 -19.2706 -19.2706 -19.2348 -19.2348 -19.2348 -19.2348 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4.6388 5.1487 5.1487 5.2691 5.2691 5.7850 5.7850 5.8457 5.8457 5.8985 5.8985 6.0607 6.0607 6.6098 6.6098 6.9054 6.9054 7.1151 7.1151 7.5282 7.5282 7.9943 7.9943 8.0148 8.0148 8.1826 8.1826 8.3370 8.3370 8.5954 8.5954 8.7633 8.7633 9.4200 9.4200 9.5789 9.5789 9.8107 9.8107 10.0234 10.0234 10.0506 10.0506 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 0.3641 ( 35398 PWs) bands (ev): -47.9183 -47.9183 -47.9183 -47.9183 -47.9181 -47.9181 -47.9181 -47.9181 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.2858 -47.2858 -47.2858 -47.2858 -47.2831 -47.2831 -47.2831 -47.2831 -19.9673 -19.9673 -19.9664 -19.9664 -19.9659 -19.9659 -19.9650 -19.9650 -19.8008 -19.8008 -19.7992 -19.7992 -19.7985 -19.7985 -19.7969 -19.7969 -19.7673 -19.7673 -19.7672 -19.7672 -19.7644 -19.7644 -19.7643 -19.7643 -19.4401 -19.4401 -19.4400 -19.4400 -19.4374 -19.4374 -19.4374 -19.4374 -19.3430 -19.3430 -19.3429 -19.3429 -19.3319 -19.3319 -19.3317 -19.3317 -19.2726 -19.2726 -19.2724 -19.2724 -19.2708 -19.2708 -19.2707 -19.2707 -19.2348 -19.2348 -19.2347 -19.2347 -19.2346 -19.2346 -19.2344 -19.2344 -19.1760 -19.1760 -19.1760 -19.1760 -19.1627 -19.1627 -19.1624 -19.1624 -19.1484 -19.1484 -19.1483 -19.1483 -19.1382 -19.1382 -19.1380 -19.1380 -2.8974 -2.8974 -2.8950 -2.8950 -2.8465 -2.8465 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8.7971 8.9938 8.9938 9.0529 9.0529 9.1653 9.1653 9.5008 9.5008 9.6638 9.6639 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 0.9781 0.9781 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 0.3641 ( 35373 PWs) bands (ev): -47.9183 -47.9183 -47.9183 -47.9183 -47.9181 -47.9181 -47.9181 -47.9181 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.3816 -47.2858 -47.2858 -47.2858 -47.2858 -47.2831 -47.2831 -47.2831 -47.2831 -19.9676 -19.9676 -19.9669 -19.9669 -19.9654 -19.9654 -19.9647 -19.9647 -19.8012 -19.8012 -19.8001 -19.8001 -19.7975 -19.7975 -19.7964 -19.7964 -19.7673 -19.7673 -19.7672 -19.7672 -19.7643 -19.7643 -19.7642 -19.7642 -19.4414 -19.4414 -19.4401 -19.4401 -19.4374 -19.4374 -19.4361 -19.4361 -19.3427 -19.3427 -19.3427 -19.3427 -19.3321 -19.3321 -19.3320 -19.3320 -19.2733 -19.2733 -19.2725 -19.2725 -19.2707 -19.2707 -19.2699 -19.2699 -19.2347 -19.2347 -19.2347 -19.2347 -19.2346 -19.2346 -19.2345 -19.2345 -19.1758 -19.1758 -19.1757 -19.1757 -19.1629 -19.1629 -19.1627 -19.1627 -19.1483 -19.1483 -19.1482 -19.1482 -19.1382 -19.1382 -19.1381 -19.1381 -2.8970 -2.8970 -2.8954 -2.8954 -2.8465 -2.8465 -2.8460 -2.8460 -2.8137 -2.8137 -2.8130 -2.8130 -2.8018 -2.8018 -2.8014 -2.8014 -2.7598 -2.7598 -2.7550 -2.7550 -2.7157 -2.7157 -2.7149 -2.7149 -2.7121 -2.7121 -2.7112 -2.7112 -2.6915 -2.6915 -2.6903 -2.6903 -1.2878 -1.2878 -1.2560 -1.2560 -1.2009 -1.2009 -1.1979 -1.1979 -1.1888 -1.1888 -1.1721 -1.1721 -1.0860 -1.0860 -1.0808 -1.0808 -1.0375 -1.0375 -1.0317 -1.0317 -0.9530 -0.9530 -0.9459 -0.9459 -0.9300 -0.9300 -0.9214 -0.9214 -0.7812 -0.7812 -0.7758 -0.7758 -0.6820 -0.6820 -0.6769 -0.6769 -0.6633 -0.6633 -0.6571 -0.6571 -0.6026 -0.6026 -0.5555 -0.5555 -0.5396 -0.5396 -0.5264 -0.5264 -0.5135 -0.5135 -0.4698 -0.4698 0.7047 0.7047 0.8788 0.8788 0.9907 0.9907 1.2557 1.2557 2.2429 2.2429 2.3820 2.3820 4.0702 4.0702 4.4783 4.4783 4.7529 4.7529 5.0203 5.0203 5.1963 5.1963 5.3372 5.3372 5.5287 5.5287 5.7697 5.7697 6.0974 6.0974 6.2221 6.2221 6.4706 6.4706 6.6428 6.6428 6.8283 6.8283 6.9509 6.9509 7.3997 7.3997 7.6930 7.6930 7.7786 7.7786 8.1276 8.1276 8.2003 8.2003 8.5295 8.5295 8.6957 8.6957 8.8412 8.8412 8.9970 8.9970 9.2750 9.2750 9.3419 9.3419 9.4481 9.4483 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 0.9885 0.9885 0.0027 0.0027 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 5.2569 ev ! total energy = -1965.47959045 Ry Harris-Foulkes estimate = -1965.47959045 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1198.88241941 Ry hartree contribution = 692.77909970 Ry xc contribution = -432.96593205 Ry ewald contribution = -1026.41007865 Ry smearing contrib. (-TS) = -0.00026004 Ry convergence has been achieved in 9 iterations Writing output data file Na3Hg2.save init_run : 5.92s CPU 6.11s WALL ( 1 calls) electrons : 206.05s CPU 209.10s WALL ( 1 calls) Called by init_run: wfcinit : 5.00s CPU 5.08s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 182.56s CPU 183.97s WALL ( 10 calls) sum_band : 21.48s CPU 22.33s WALL ( 10 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 10 calls) v_h : 0.03s CPU 0.02s WALL ( 10 calls) v_xc : 0.20s CPU 0.20s WALL ( 10 calls) newd : 1.61s CPU 2.37s WALL ( 10 calls) mix_rho : 0.16s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 126 calls) cegterg : 178.15s CPU 179.51s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.83s WALL ( 60 calls) addusdens : 1.07s CPU 1.77s WALL ( 10 calls) Called by *egterg: h_psi : 111.44s CPU 112.53s WALL ( 316 calls) s_psi : 8.75s CPU 8.77s WALL ( 316 calls) g_psi : 0.21s CPU 0.21s WALL ( 250 calls) cdiaghg : 34.95s CPU 35.08s WALL ( 304 calls) cegterg:over : 10.80s CPU 10.81s WALL ( 250 calls) cegterg:upda : 8.52s CPU 8.50s WALL ( 250 calls) cegterg:last : 3.05s CPU 3.04s WALL ( 60 calls) cdiaghg:chol : 1.98s CPU 1.97s WALL ( 304 calls) cdiaghg:inve : 1.68s CPU 1.66s WALL ( 304 calls) cdiaghg:para : 3.04s CPU 3.11s WALL ( 608 calls) Called by h_psi: h_psi:vloc : 94.68s CPU 95.74s WALL ( 316 calls) h_psi:vnl : 16.25s CPU 16.30s WALL ( 316 calls) add_vuspsi : 7.93s CPU 7.97s WALL ( 316 calls) General routines calbec : 11.08s CPU 11.09s WALL ( 376 calls) fft : 0.60s CPU 0.63s WALL ( 304 calls) ffts : 0.10s CPU 0.11s WALL ( 80 calls) fftw : 105.14s CPU 106.17s WALL ( 203704 calls) interpolate : 0.26s CPU 0.27s WALL ( 80 calls) Parallel routines fft_scatter : 48.38s CPU 49.21s WALL ( 204088 calls) PWSCF : 3m41.42s CPU 3m47.08s WALL This run was terminated on: 22:29: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=