Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:48 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 63 40 11 5193 2668 375 Max 64 41 12 5199 2702 385 Sum 4543 2917 805 374133 193551 27387 bravais-lattice index = 14 lattice parameter (alat) = 12.5988 a.u. unit-cell volume = 2611.7219 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 156.00 number of Kohn-Sham states= 188 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)= 12.598803 celldm(2)= 1.000000 celldm(3)= 1.508025 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.508025 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.663119 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 PseudoPot. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops. (no inversion) found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 1 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 ) ( -1 -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 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 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 0.2210397), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3849002 0.2210397), wk = 0.1481481 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.2210397), wk = 0.1481481 k( 7) = ( -0.3333333 0.1924501 0.0000000), wk = 0.1481481 k( 8) = ( -0.3333333 0.1924501 0.2210397), 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( -0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( -0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 374133 G-vectors FFT dimensions: ( 81, 81, 125) Smooth grid: 193551 G-vectors FFT dimensions: ( 72, 72, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.03 Mb ( 706, 188) NL pseudopotentials 2.33 Mb ( 353, 432) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5193) G-vector shells 0.02 Mb ( 2536) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.10 Mb ( 706, 752) Each subspace H/S matrix 0.24 Mb ( 125, 125) Each matrix 2.48 Mb ( 432, 2, 188) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 155.98040, renormalised to 156.00000 Starting wfc are 210 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 24.8 secs total energy = -1182.11087443 Ry Harris-Foulkes estimate = -1185.49518190 Ry estimated scf accuracy < 4.19167241 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 5.4 total cpu time spent up to now is 41.4 secs total energy = -1181.54381167 Ry Harris-Foulkes estimate = -1187.65509842 Ry estimated scf accuracy < 16.30316650 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 4.0 total cpu time spent up to now is 55.6 secs total energy = -1184.62068420 Ry Harris-Foulkes estimate = -1184.70502515 Ry estimated scf accuracy < 0.25340277 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 5.1 total cpu time spent up to now is 68.1 secs total energy = -1184.64722068 Ry Harris-Foulkes estimate = -1184.66262583 Ry estimated scf accuracy < 0.03627941 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 7.4 total cpu time spent up to now is 87.1 secs total energy = -1184.66139710 Ry Harris-Foulkes estimate = -1184.66264447 Ry estimated scf accuracy < 0.00263843 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 6.0 total cpu time spent up to now is 103.8 secs total energy = -1184.66228378 Ry Harris-Foulkes estimate = -1184.66233097 Ry estimated scf accuracy < 0.00011098 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 4.0 total cpu time spent up to now is 121.6 secs total energy = -1184.66235014 Ry Harris-Foulkes estimate = -1184.66236275 Ry estimated scf accuracy < 0.00004586 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-08, avg # of iterations = 1.2 total cpu time spent up to now is 131.0 secs total energy = -1184.66235222 Ry Harris-Foulkes estimate = -1184.66235409 Ry estimated scf accuracy < 0.00000482 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 4.0 total cpu time spent up to now is 147.4 secs total energy = -1184.66235462 Ry Harris-Foulkes estimate = -1184.66235501 Ry estimated scf accuracy < 0.00000123 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-10, avg # of iterations = 1.1 total cpu time spent up to now is 156.5 secs total energy = -1184.66235461 Ry Harris-Foulkes estimate = -1184.66235473 Ry estimated scf accuracy < 0.00000037 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 3.0 total cpu time spent up to now is 169.4 secs total energy = -1184.66235469 Ry Harris-Foulkes estimate = -1184.66235470 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 5.0 total cpu time spent up to now is 186.3 secs total energy = -1184.66235471 Ry Harris-Foulkes estimate = -1184.66235471 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-12, avg # of iterations = 2.8 total cpu time spent up to now is 198.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24205 PWs) bands (ev): -44.4034 -44.4034 -44.4012 -44.4012 -44.4012 -44.4012 -16.4640 -16.4640 -16.4627 -16.4627 -16.4562 -16.4562 -16.3017 -16.3017 -16.2997 -16.2997 -16.2806 -16.2806 -16.2766 -16.2766 -16.2639 -16.2639 -16.2436 -16.2436 -12.3290 -12.3290 -12.2671 -12.2671 -12.2669 -12.2669 -11.4800 -11.4800 -11.4796 -11.4796 -11.4724 -11.4724 -5.9344 -5.9344 -5.8029 -5.8029 -5.8022 -5.8022 -2.6965 -2.6965 -2.6960 -2.6960 -2.6879 -2.6879 -1.5751 -1.5751 -1.5365 -1.5365 -1.5365 -1.5365 -1.2852 -1.2852 -1.2798 -1.2798 -1.2671 -1.2671 -1.1733 -1.1733 -1.1194 -1.1194 -1.1138 -1.1138 -0.9343 -0.9343 -0.9267 -0.9267 -0.8718 -0.8718 0.0602 0.0602 0.1217 0.1217 0.1777 0.1777 0.4349 0.4349 0.4483 0.4483 0.5344 0.5344 0.5499 0.5499 0.6738 0.6738 0.6795 0.6795 0.7286 0.7286 0.7617 0.7617 0.7784 0.7784 0.7975 0.7975 0.8678 0.8678 0.8898 0.8898 2.0119 2.0119 2.0136 2.0136 2.0793 2.0793 2.2093 2.2093 2.2956 2.2956 2.3383 2.3383 2.4189 2.4189 2.4519 2.4519 2.5502 2.5502 2.7080 2.7080 2.7191 2.7191 2.7748 2.7748 3.2850 3.2850 3.2855 3.2855 3.7730 3.7730 3.8183 3.8183 3.8273 3.8273 3.9698 3.9698 4.3785 4.3785 4.4583 4.4583 4.5916 4.5916 4.8263 4.8263 4.9175 4.9175 4.9620 4.9620 5.0393 5.0393 5.1246 5.1246 5.4205 5.4205 7.0780 7.0780 8.0935 8.0935 8.1520 8.1520 9.7645 9.7645 9.7674 9.7674 9.9881 9.9881 10.6802 10.6802 10.6805 10.6805 11.0719 11.0719 11.6867 11.6867 11.7518 11.7518 11.7699 11.7699 12.0404 12.0404 12.3524 12.3524 12.7652 12.7652 12.8586 12.8586 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 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 0.2210 ( 24248 PWs) bands (ev): -44.4031 -44.4031 -44.4022 -44.4022 -44.4005 -44.4005 -16.4679 -16.4674 -16.4597 -16.4582 -16.4572 -16.4562 -16.3086 -16.3086 -16.2937 -16.2867 -16.2862 -16.2787 -16.2766 -16.2709 -16.2661 -16.2568 -16.2510 -16.2480 -12.3193 -12.3191 -12.2947 -12.2945 -12.2493 -12.2492 -11.4820 -11.4819 -11.4767 -11.4763 -11.4737 -11.4734 -5.9139 -5.9134 -5.8623 -5.8615 -5.7623 -5.7620 -2.6989 -2.6986 -2.6927 -2.6922 -2.6893 -2.6891 -1.5767 -1.5654 -1.5617 -1.5515 -1.5263 -1.5241 -1.2862 -1.2856 -1.2822 -1.2761 -1.2645 -1.2552 -1.2018 -1.1786 -1.1604 -1.1466 -1.0973 -1.0870 -0.9438 -0.9405 -0.9138 -0.9056 -0.8880 -0.8818 0.0565 0.0602 0.0777 0.1110 0.1622 0.1862 0.3795 0.3982 0.4556 0.4592 0.5074 0.5494 0.5644 0.5749 0.5887 0.6304 0.6324 0.6518 0.7343 0.7557 0.7561 0.7603 0.7656 0.7693 0.8699 0.8900 0.9232 0.9251 0.9591 0.9605 1.9982 1.9995 2.0006 2.0425 2.0436 2.0698 2.1310 2.1595 2.1941 2.2307 2.2675 2.3545 2.4024 2.4051 2.4590 2.5153 2.5460 2.5741 2.7751 2.7781 2.8821 2.8899 3.0658 3.0921 3.2800 3.2907 3.4046 3.4250 3.6659 3.7264 3.7448 3.7745 3.8183 3.8577 3.9041 3.9124 4.3540 4.3847 4.4557 4.5298 4.5411 4.5885 4.7626 4.7739 4.7855 4.7943 4.9212 4.9219 4.9610 5.0043 5.0175 5.0177 5.1164 5.1815 7.2416 7.2548 7.6781 7.7208 8.0131 8.0341 9.8451 9.8460 10.2093 10.2239 10.3785 10.3976 10.6867 10.7046 11.4148 11.4211 11.5559 11.5775 11.7984 11.8493 11.8687 11.8769 11.9083 11.9356 12.1689 12.1752 12.2573 12.2899 12.2935 12.3744 12.4247 12.4265 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 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 0.3849-0.0000 ( 24188 PWs) bands (ev): -44.4034 -44.4034 -44.4012 -44.4012 -44.4012 -44.4012 -16.4641 -16.4638 -16.4626 -16.4626 -16.4566 -16.4566 -16.3017 -16.3017 -16.2997 -16.2993 -16.2807 -16.2807 -16.2768 -16.2768 -16.2638 -16.2637 -16.2438 -16.2438 -12.2689 -12.2689 -12.1190 -12.1188 -12.0878 -12.0876 -11.7040 -11.7038 -11.6964 -11.6961 -11.5007 -11.5007 -5.8841 -5.8838 -5.7899 -5.7896 -5.7806 -5.7806 -2.6996 -2.6996 -2.2499 -2.2438 -2.2390 -2.2316 -1.5479 -1.5326 -1.5320 -1.5260 -1.5139 -1.4931 -1.3250 -1.3224 -1.3074 -1.3058 -1.2993 -1.2990 -1.2263 -1.2254 -1.1776 -1.1765 -1.1603 -1.1539 -0.9586 -0.9539 -0.8720 -0.8572 -0.8241 -0.8128 -0.0396 -0.0297 -0.0170 -0.0042 0.0168 0.0232 0.0781 0.1032 0.1303 0.1484 0.2632 0.2994 0.3044 0.3149 0.4159 0.4215 0.4800 0.4821 0.5564 0.5715 0.6084 0.6427 0.6441 0.6916 0.7124 0.7218 0.7710 0.7956 0.8076 0.8401 1.2089 1.2638 1.6404 1.7391 1.8498 1.8987 1.9901 2.0070 2.1342 2.1497 2.1565 2.2005 2.3798 2.4076 2.7591 2.7624 3.1916 3.1995 3.3057 3.3064 3.3219 3.3332 3.4306 3.4591 3.5427 3.5695 3.6447 3.6618 3.8419 3.8636 3.9579 3.9936 4.0741 4.0944 4.3554 4.4239 4.4869 4.4878 4.5742 4.6096 4.7171 4.7372 4.7971 4.8424 4.9086 4.9820 5.0206 5.0381 5.1587 5.1952 5.3506 5.3917 5.4697 5.5150 8.0527 8.0804 8.6386 8.6663 8.7382 8.7422 9.2499 9.3951 9.5879 9.6358 9.6458 9.6840 9.8962 9.9022 10.0472 10.1768 10.5515 10.5836 10.7928 10.8527 11.1145 11.1191 11.2498 11.3022 11.6186 11.6638 11.8890 11.9257 12.1258 12.1428 12.5443 12.5967 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 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0.2487 0.2806 0.4998 0.4998 0.5191 0.5658 0.5720 0.5720 0.6891 0.6891 0.7005 0.7419 0.7419 0.7620 1.1014 1.2070 1.2070 1.2424 1.5833 1.5833 1.7230 1.7230 1.9925 2.0644 2.0645 2.1513 3.0505 3.0505 3.1448 3.1478 3.1478 3.1492 3.5458 3.5536 3.5536 3.5536 3.5771 3.5771 3.6574 3.6574 3.8414 3.8414 3.9023 3.9151 4.2849 4.2849 4.3210 4.3785 4.3785 4.3894 4.3894 4.4338 4.4463 4.6195 4.7070 4.7071 4.9446 4.9447 5.0084 5.2236 5.2236 5.3158 5.4043 5.4387 5.4387 5.4939 5.5814 5.5814 8.2257 8.3928 8.3997 8.3997 8.7964 8.7964 9.2258 9.2258 9.6479 9.6479 9.6967 9.7411 9.7412 9.7502 9.8149 9.8895 9.8895 9.9097 10.7567 10.8984 10.9118 10.9118 11.1691 11.1691 11.7529 11.7529 11.7774 11.8310 11.8755 11.8755 12.0652 12.0652 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2210 ( 24177 PWs) bands (ev): -44.4030 -44.4030 -44.4022 -44.4022 -44.4005 -44.4005 -16.4673 -16.4668 -16.4599 -16.4583 -16.4577 -16.4567 -16.3083 -16.3082 -16.2942 -16.2872 -16.2860 -16.2786 -16.2769 -16.2709 -16.2662 -16.2566 -16.2512 -16.2481 -12.0880 -12.0880 -12.0809 -12.0808 -12.0768 -12.0768 -11.7541 -11.7537 -11.7308 -11.7300 -11.6869 -11.6867 -5.8479 -5.8477 -5.7975 -5.7970 -5.7686 -5.7683 -2.2546 -2.2521 -2.2501 -2.2468 -2.2382 -2.2366 -1.5195 -1.5186 -1.5159 -1.5155 -1.4910 -1.4895 -1.3401 -1.3392 -1.3376 -1.3258 -1.3250 -1.3172 -1.2452 -1.2437 -1.2412 -1.2408 -1.2048 -1.1909 -0.8693 -0.8548 -0.8345 -0.8050 -0.8045 -0.7857 -0.0568 -0.0371 -0.0262 -0.0122 0.0241 0.0284 0.0366 0.0492 0.0642 0.0958 0.0979 0.1257 0.1792 0.2116 0.2199 0.2404 0.2645 0.2748 0.4812 0.4837 0.4908 0.5370 0.5410 0.5534 0.6180 0.6810 0.6925 0.7752 0.7773 0.7805 0.9778 0.9844 1.3557 1.4036 1.4378 1.5070 2.0078 2.0670 2.1040 2.1047 2.4668 2.4688 3.0644 3.0684 3.1040 3.1070 3.1724 3.1754 3.3021 3.3588 3.3613 3.3934 3.5660 3.5835 3.6301 3.6461 3.6700 3.6907 4.0512 4.0613 4.0784 4.1113 4.3131 4.3577 4.3650 4.4015 4.4116 4.5212 4.5236 4.6518 4.7172 4.7724 4.8968 4.9605 5.0512 5.0580 5.1423 5.1891 5.3732 5.4019 5.4785 5.4802 5.5269 5.5349 8.1186 8.1573 8.4964 8.5410 8.6617 8.7434 8.9984 9.1701 9.1856 9.2475 9.3764 9.3785 10.2580 10.3923 10.4960 10.5830 10.5837 10.6358 10.7393 10.8396 10.9896 11.2030 11.2962 11.3312 11.7268 11.8033 11.8103 11.8829 11.9516 11.9666 12.0849 12.1072 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 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4.0740 4.0944 4.3554 4.4239 4.4869 4.4878 4.5742 4.6096 4.7171 4.7372 4.7971 4.8424 4.9086 4.9820 5.0206 5.0381 5.1587 5.1953 5.3506 5.3917 5.4697 5.5150 8.0527 8.0804 8.6386 8.6663 8.7382 8.7422 9.2499 9.3951 9.5879 9.6358 9.6458 9.6840 9.8962 9.9022 10.0472 10.1768 10.5516 10.5836 10.7928 10.8527 11.1145 11.1191 11.2499 11.3022 11.6186 11.6638 11.8890 11.9258 12.1257 12.1428 12.5443 12.5967 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 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-12.2686 -12.2686 -12.1197 -12.1195 -12.0875 -12.0872 -11.7035 -11.7032 -11.6971 -11.6967 -11.5006 -11.5006 -5.8748 -5.8746 -5.8176 -5.8174 -5.7605 -5.7604 -2.6996 -2.6995 -2.2500 -2.2439 -2.2394 -2.2318 -1.5559 -1.5336 -1.5291 -1.5243 -1.5184 -1.4942 -1.3255 -1.3216 -1.3093 -1.3068 -1.3045 -1.2995 -1.2363 -1.2155 -1.2073 -1.1960 -1.1513 -1.1385 -0.9585 -0.9559 -0.8694 -0.8510 -0.8344 -0.8187 -0.0469 -0.0269 -0.0220 -0.0116 0.0215 0.0256 0.0776 0.1016 0.1113 0.1319 0.2611 0.2837 0.3086 0.3226 0.3960 0.4126 0.4594 0.4856 0.5295 0.5544 0.5747 0.5947 0.6374 0.6410 0.7102 0.7346 0.8169 0.8223 0.8801 0.8824 1.1341 1.1603 1.8010 1.8214 1.8517 1.8805 2.0062 2.0329 2.2083 2.2394 2.3872 2.4212 2.5844 2.6227 2.7445 2.7488 2.9646 2.9873 3.2787 3.2902 3.3285 3.3488 3.4620 3.4727 3.5392 3.5669 3.6048 3.6241 3.8116 3.8481 3.9032 3.9535 4.0214 4.0858 4.3034 4.3198 4.4503 4.5021 4.5621 4.6023 4.7337 4.7468 4.8141 4.8449 4.9030 4.9794 5.0215 5.0423 5.0823 5.1475 5.1831 5.2664 5.3656 5.3995 8.1028 8.1322 8.3246 8.3674 8.6775 8.7221 9.0829 9.2018 9.3335 9.3939 10.1617 10.1990 10.2661 10.3453 10.4955 10.5611 10.7390 10.8329 11.0507 11.0831 11.2227 11.2981 11.4086 11.5100 11.7114 11.7922 11.8150 11.9032 12.2894 12.3237 12.4338 12.4639 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 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 6.6168 ev ! total energy = -1184.66235471 Ry Harris-Foulkes estimate = -1184.66235471 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -495.58217979 Ry hartree contribution = 349.13259114 Ry xc contribution = -328.39445086 Ry ewald contribution = -709.81831520 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file NaHg2IO2.save init_run : 9.01s CPU 5.61s WALL ( 1 calls) electrons : 253.82s CPU 187.15s WALL ( 1 calls) Called by init_run: wfcinit : 6.17s CPU 3.88s WALL ( 1 calls) potinit : 0.41s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 198.34s CPU 155.30s WALL ( 13 calls) sum_band : 44.44s CPU 23.59s WALL ( 13 calls) v_of_rho : 0.54s CPU 0.28s WALL ( 14 calls) v_h : 0.03s CPU 0.01s WALL ( 14 calls) v_xc : 0.51s CPU 0.26s WALL ( 14 calls) newd : 10.15s CPU 5.86s WALL ( 14 calls) mix_rho : 0.49s CPU 0.25s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.35s WALL ( 216 calls) cegterg : 189.84s CPU 150.83s WALL ( 104 calls) Called by sum_band: sum_band:bec : 4.41s CPU 2.25s WALL ( 104 calls) addusdens : 4.99s CPU 3.22s WALL ( 13 calls) Called by *egterg: h_psi : 125.95s CPU 86.22s WALL ( 540 calls) s_psi : 9.62s CPU 9.46s WALL ( 540 calls) g_psi : 0.18s CPU 0.16s WALL ( 428 calls) cdiaghg : 35.02s CPU 35.25s WALL ( 532 calls) cegterg:over : 8.82s CPU 8.79s WALL ( 428 calls) cegterg:upda : 7.07s CPU 7.10s WALL ( 428 calls) cegterg:last : 2.32s CPU 2.30s WALL ( 104 calls) cdiaghg:chol : 1.88s CPU 1.86s WALL ( 532 calls) cdiaghg:inve : 1.43s CPU 1.45s WALL ( 532 calls) cdiaghg:para : 2.87s CPU 3.11s WALL ( 1064 calls) Called by h_psi: h_psi:vloc : 105.68s CPU 68.71s WALL ( 540 calls) h_psi:vnl : 19.89s CPU 17.17s WALL ( 540 calls) add_vuspsi : 9.66s CPU 8.63s WALL ( 540 calls) General routines calbec : 17.74s CPU 12.33s WALL ( 644 calls) fft : 1.90s CPU 1.01s WALL ( 418 calls) ffts : 0.33s CPU 0.16s WALL ( 108 calls) fftw : 124.45s CPU 77.10s WALL ( 264744 calls) interpolate : 0.71s CPU 0.37s WALL ( 108 calls) Parallel routines fft_scatter : 66.20s CPU 45.86s WALL ( 265270 calls) PWSCF : 4m31.40s CPU 3m28.30s WALL This run was terminated on: 23:20:16 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=