Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:50 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 126 52 14 6392 1692 244 Max 127 53 15 6395 1715 247 Sum 9125 3769 1041 460327 122409 17657 bravais-lattice index = 14 lattice parameter (alat) = 16.6037 a.u. unit-cell volume = 3212.6350 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 43.0000 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)= 16.603699 celldm(2)= 1.000000 celldm(3)= 0.701854 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 0.701854 ) 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 1.424798 ) 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 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) I 7.00 126.90450 I( 1.00) 8 Sym. Ops. (no 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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 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 inv. 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 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 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 [1,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3561994), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7123989), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3561994), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.7123989), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3561994), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.7123989), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 460327 G-vectors FFT dimensions: ( 108, 108, 75) Smooth grid: 122409 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 438, 124) NL pseudopotentials 1.36 Mb ( 219, 408) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6395) G-vector shells 0.02 Mb ( 3008) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.31 Mb ( 438, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 103.99905, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 12.3 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 26.8 secs total energy = -558.13251721 Ry Harris-Foulkes estimate = -570.00660732 Ry estimated scf accuracy < 13.79751608 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 37.2 secs total energy = -558.11773957 Ry Harris-Foulkes estimate = -583.72407796 Ry estimated scf accuracy < 72.76175618 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 51.8 secs total energy = -566.39922223 Ry Harris-Foulkes estimate = -567.75941084 Ry estimated scf accuracy < 2.93995175 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-03, avg # of iterations = 2.0 total cpu time spent up to now is 60.8 secs total energy = -566.86336950 Ry Harris-Foulkes estimate = -567.00358018 Ry estimated scf accuracy < 0.48386833 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 3.0 total cpu time spent up to now is 70.0 secs total energy = -566.90393060 Ry Harris-Foulkes estimate = -566.92381726 Ry estimated scf accuracy < 0.05264851 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-05, avg # of iterations = 9.2 total cpu time spent up to now is 85.9 secs total energy = -566.91766647 Ry Harris-Foulkes estimate = -566.92021015 Ry estimated scf accuracy < 0.00842751 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-06, avg # of iterations = 4.4 total cpu time spent up to now is 96.0 secs total energy = -566.91931590 Ry Harris-Foulkes estimate = -566.92035533 Ry estimated scf accuracy < 0.00340810 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 2.0 total cpu time spent up to now is 104.9 secs total energy = -566.91980689 Ry Harris-Foulkes estimate = -566.91985739 Ry estimated scf accuracy < 0.00011481 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 4.4 total cpu time spent up to now is 119.8 secs total energy = -566.91998437 Ry Harris-Foulkes estimate = -566.91999869 Ry estimated scf accuracy < 0.00004825 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-08, avg # of iterations = 2.0 total cpu time spent up to now is 127.8 secs total energy = -566.91998674 Ry Harris-Foulkes estimate = -566.91998840 Ry estimated scf accuracy < 0.00000351 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 4.0 total cpu time spent up to now is 140.7 secs total energy = -566.91998856 Ry Harris-Foulkes estimate = -566.91998913 Ry estimated scf accuracy < 0.00000207 Ry iteration # 12 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 1.2 total cpu time spent up to now is 148.2 secs total energy = -566.91998862 Ry Harris-Foulkes estimate = -566.91998870 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 3.1 total cpu time spent up to now is 158.8 secs total energy = -566.91998871 Ry Harris-Foulkes estimate = -566.91998872 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 168.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15341 PWs) bands (ev): -10.9038 -10.9038 -8.6650 -8.6650 -8.4511 -8.4511 -8.3814 -8.3814 -8.3783 -8.3783 -8.2722 -8.2722 -8.2166 -8.2166 -7.0529 -7.0529 -5.8900 -5.8900 -5.6363 -5.6363 -4.1682 -4.1682 -3.9314 -3.9314 -3.8596 -3.8596 -3.7913 -3.7913 -3.7478 -3.7478 -3.7019 -3.7019 -3.4073 -3.4073 -3.2032 -3.2032 -2.6963 -2.6963 -2.4782 -2.4782 -2.3541 -2.3541 -2.3315 -2.3315 -2.3245 -2.3245 -2.0968 -2.0968 -2.0900 -2.0900 -1.9764 -1.9764 -1.8644 -1.8644 -1.7495 -1.7495 -1.6178 -1.6178 -1.5746 -1.5746 -1.0645 -1.0645 -0.3173 -0.3173 -0.2213 -0.2213 -0.2210 -0.2210 0.1023 0.1023 0.9670 0.9670 1.1557 1.1557 1.4803 1.4803 1.5212 1.5212 1.7586 1.7586 1.8262 1.8262 1.9686 1.9686 2.0420 2.0420 2.1732 2.1732 2.2252 2.2252 2.5741 2.5741 2.9184 2.9184 2.9847 2.9847 3.3439 3.3439 3.3543 3.3543 4.0569 4.0569 4.1668 4.1668 4.2471 4.2471 5.0334 5.0334 6.0351 6.0351 6.6541 6.6541 6.7202 6.7202 7.7148 7.7148 8.3896 8.3896 8.8312 8.8312 9.0351 9.0351 9.1087 9.1087 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 0.9998 0.9998 0.9405 0.9405 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 0.3562 ( 15308 PWs) bands (ev): -10.8947 -10.8947 -8.6254 -8.6254 -8.4479 -8.4479 -8.3774 -8.3774 -8.3750 -8.3750 -8.3355 -8.3355 -8.2163 -8.2163 -7.0500 -7.0500 -5.8908 -5.8908 -5.6274 -5.6274 -4.1424 -4.1424 -3.9550 -3.9550 -3.8879 -3.8879 -3.7760 -3.7760 -3.7350 -3.7350 -3.6334 -3.6334 -3.4405 -3.4405 -3.2663 -3.2663 -2.6742 -2.6742 -2.4327 -2.4327 -2.3586 -2.3586 -2.3289 -2.3289 -2.2589 -2.2589 -2.1378 -2.1378 -2.0187 -2.0187 -2.0063 -2.0063 -1.8497 -1.8497 -1.8291 -1.8291 -1.7823 -1.7823 -1.6523 -1.6523 -1.0439 -1.0439 -0.5891 -0.5891 -0.1007 -0.1007 0.0286 0.0286 0.0425 0.0425 0.9735 0.9735 1.2654 1.2654 1.2949 1.2949 1.3928 1.3928 1.8656 1.8656 1.9137 1.9137 1.9588 1.9588 2.1552 2.1552 2.2203 2.2203 2.3728 2.3728 2.6750 2.6750 2.9189 2.9189 2.9386 2.9386 3.1061 3.1061 3.1732 3.1732 4.0932 4.0932 4.1818 4.1818 4.2592 4.2592 5.3369 5.3369 5.8714 5.8714 6.7494 6.7494 6.8011 6.8011 8.0491 8.0491 8.3778 8.3778 8.7867 8.7867 9.0153 9.0153 9.1998 9.1998 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 0.9995 0.9995 0.8669 0.8669 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 0.0000-0.7124 ( 15312 PWs) bands (ev): -10.8855 -10.8855 -8.5537 -8.5537 -8.4382 -8.4382 -8.4374 -8.4374 -8.3734 -8.3734 -8.3716 -8.3716 -8.2161 -8.2161 -7.0472 -7.0472 -5.8915 -5.8915 -5.6185 -5.6185 -4.1238 -4.1238 -3.9405 -3.9405 -3.9230 -3.9230 -3.7416 -3.7416 -3.7041 -3.7041 -3.6385 -3.6385 -3.4642 -3.4642 -3.3226 -3.3226 -2.6504 -2.6504 -2.3833 -2.3833 -2.3446 -2.3446 -2.2517 -2.2517 -2.2035 -2.2035 -2.1562 -2.1562 -2.1229 -2.1229 -2.0719 -2.0719 -1.9089 -1.9089 -1.8542 -1.8542 -1.7483 -1.7483 -1.7465 -1.7465 -1.0465 -1.0465 -0.8359 -0.8359 -0.0405 -0.0405 0.0637 0.0637 0.2640 0.2640 1.0763 1.0763 1.1772 1.1772 1.2758 1.2758 1.4095 1.4095 1.7059 1.7059 1.8903 1.8903 2.0299 2.0299 2.0433 2.0433 2.3639 2.3639 2.5143 2.5143 2.6856 2.6856 2.7320 2.7320 2.9315 2.9315 3.1393 3.1393 3.3085 3.3085 4.0870 4.0870 4.1657 4.1657 4.2901 4.2901 5.5649 5.5649 5.6151 5.6151 6.8321 6.8321 6.8534 6.8534 7.8360 7.8360 8.8068 8.8068 9.0645 9.0645 9.1873 9.1873 9.4270 9.4270 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 0.9998 0.9998 0.4002 0.4002 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 ( 15274 PWs) bands (ev): -10.9009 -10.9007 -8.6337 -8.6330 -8.5384 -8.5378 -8.3412 -8.3406 -8.3239 -8.3210 -8.2848 -8.2828 -8.2590 -8.2583 -7.0520 -7.0489 -5.8882 -5.8871 -5.6357 -5.6356 -4.1755 -4.1597 -3.9279 -3.9060 -3.8822 -3.8672 -3.8247 -3.8124 -3.7758 -3.7663 -3.6951 -3.6823 -3.3893 -3.3465 -3.1972 -3.1903 -2.6848 -2.6701 -2.5035 -2.4677 -2.3667 -2.3587 -2.3364 -2.3329 -2.2811 -2.2799 -2.1785 -2.1729 -2.1175 -2.0967 -1.9295 -1.9286 -1.8729 -1.8460 -1.7707 -1.7201 -1.6851 -1.6697 -1.5167 -1.4625 -1.1233 -1.0800 -0.3316 -0.3180 -0.2446 -0.2278 -0.1140 -0.1117 0.2410 0.2448 0.9658 1.0024 1.0563 1.1920 1.2646 1.3737 1.5623 1.6491 1.6757 1.7288 1.8401 1.8599 1.9249 2.0086 2.0206 2.1581 2.2128 2.2862 2.2982 2.3115 2.4514 2.4617 2.5386 2.6709 2.9782 2.9944 3.0219 3.0784 3.2107 3.2834 3.9327 3.9573 4.1656 4.2166 4.3211 4.3288 5.4196 5.4872 6.2228 6.2416 6.4593 6.5019 6.9547 6.9571 8.0924 8.1277 8.4484 8.4751 8.6803 8.7337 8.8992 9.0711 9.1322 9.1824 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 0.9998 0.9933 0.0642 0.0376 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 0.3562 ( 15311 PWs) bands (ev): -10.8924 -10.8922 -8.5932 -8.5913 -8.5094 -8.5090 -8.3546 -8.3535 -8.3407 -8.3398 -8.3378 -8.3369 -8.2579 -8.2572 -7.0489 -7.0458 -5.8893 -5.8882 -5.6272 -5.6271 -4.1542 -4.1359 -3.9547 -3.9535 -3.9051 -3.8722 -3.8222 -3.7733 -3.7573 -3.7512 -3.6458 -3.6391 -3.4072 -3.3886 -3.2510 -3.2498 -2.6732 -2.6559 -2.4554 -2.4299 -2.3607 -2.3473 -2.3266 -2.3150 -2.2690 -2.2626 -2.1726 -2.1595 -2.0783 -2.0656 -1.9688 -1.9612 -1.8865 -1.8612 -1.8175 -1.8024 -1.7512 -1.7159 -1.6503 -1.5269 -1.1096 -1.0739 -0.4905 -0.4599 -0.2110 -0.1815 0.0780 0.0841 0.1370 0.1388 0.9984 1.0046 1.1296 1.2038 1.2957 1.4143 1.4994 1.5496 1.6151 1.7379 1.7662 1.8632 1.8702 1.9745 2.0490 2.1426 2.1758 2.2915 2.2936 2.4009 2.6373 2.6602 2.7285 2.7576 2.8606 2.9196 3.0342 3.0483 3.2041 3.2453 3.9249 3.9438 4.2222 4.2714 4.3250 4.3305 5.4883 5.5815 6.0888 6.1307 6.5202 6.6124 7.0464 7.0536 8.2516 8.2556 8.6045 8.6313 8.7608 8.8046 8.8896 8.9840 9.2141 9.2699 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 0.9899 0.7256 0.0490 0.0331 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 0.3333-0.7124 ( 15300 PWs) bands (ev): -10.8837 -10.8834 -8.5169 -8.5110 -8.4522 -8.4485 -8.4378 -8.4362 -8.4120 -8.4107 -8.3352 -8.3344 -8.2569 -8.2561 -7.0458 -7.0427 -5.8903 -5.8892 -5.6187 -5.6186 -4.1389 -4.1186 -3.9607 -3.9597 -3.9157 -3.8949 -3.7992 -3.7449 -3.7200 -3.7154 -3.6607 -3.6525 -3.4181 -3.4141 -3.3063 -3.2982 -2.6617 -2.6448 -2.3891 -2.3725 -2.3503 -2.3179 -2.3040 -2.2647 -2.2379 -2.2362 -2.1982 -2.1796 -2.1292 -2.1290 -2.0099 -2.0008 -1.9126 -1.8974 -1.8435 -1.8415 -1.7632 -1.7495 -1.6658 -1.5692 -1.1069 -1.0885 -0.6703 -0.6405 -0.1319 -0.1189 0.0062 0.0574 0.2847 0.2953 1.0616 1.0828 1.1245 1.1545 1.1798 1.3115 1.4361 1.4438 1.5153 1.6027 1.7329 1.8333 2.1035 2.1055 2.1706 2.1932 2.3186 2.3807 2.5414 2.5526 2.5905 2.6175 2.7010 2.8012 2.8308 2.8510 2.9770 3.0068 3.1076 3.1446 3.9295 3.9332 4.2818 4.3116 4.3219 4.3299 5.7000 5.8025 5.8715 5.8968 6.6649 6.7546 7.1395 7.1564 8.0963 8.1761 8.6722 8.9348 8.9471 8.9835 9.2111 9.3464 9.4757 9.5412 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 0.5512 0.1215 0.0608 0.0347 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 0.3333-0.0000 ( 15312 PWs) bands (ev): -10.8984 -10.8980 -8.6075 -8.6064 -8.5558 -8.5549 -8.3708 -8.3703 -8.3295 -8.3278 -8.2762 -8.2750 -8.2532 -8.2523 -7.0503 -7.0460 -5.8861 -5.8845 -5.6352 -5.6350 -4.1773 -4.1550 -3.9233 -3.8987 -3.8856 -3.8809 -3.8292 -3.8270 -3.8182 -3.8091 -3.6733 -3.6563 -3.3622 -3.3008 -3.1949 -3.1827 -2.6698 -2.6462 -2.5166 -2.4763 -2.3803 -2.3681 -2.3059 -2.2967 -2.2728 -2.2600 -2.2036 -2.1729 -2.1352 -2.1240 -1.9799 -1.9245 -1.8746 -1.8726 -1.8052 -1.7970 -1.6341 -1.5679 -1.4869 -1.4307 -1.1534 -1.0998 -0.2656 -0.2541 -0.1883 -0.1769 -0.1626 -0.1437 0.3543 0.3689 0.9255 1.0614 1.0788 1.1429 1.2796 1.3913 1.5133 1.6411 1.6417 1.6964 1.8694 1.9093 1.9359 1.9989 2.0026 2.1250 2.1851 2.2669 2.2781 2.3180 2.3561 2.3962 2.4991 2.5907 2.7885 2.8096 2.9231 2.9527 3.0368 3.1547 3.9872 4.0019 4.0911 4.1110 4.3961 4.4074 5.6382 5.7613 6.4201 6.4721 6.6340 6.7167 6.7465 6.8415 8.2686 8.4119 8.4529 8.4977 8.7267 8.7271 8.8534 8.9279 9.2748 9.3080 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 0.0003 0.0001 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 0.3562 ( 15277 PWs) bands (ev): -10.8900 -10.8897 -8.5660 -8.5633 -8.5182 -8.5166 -8.3767 -8.3756 -8.3543 -8.3520 -8.3126 -8.3106 -8.2820 -8.2796 -7.0469 -7.0425 -5.8875 -5.8859 -5.6270 -5.6268 -4.1601 -4.1337 -3.9486 -3.9448 -3.9103 -3.8758 -3.8656 -3.8431 -3.7392 -3.7237 -3.6643 -3.6454 -3.3688 -3.3429 -3.2418 -3.2397 -2.6670 -2.6416 -2.4732 -2.4372 -2.3578 -2.3436 -2.3286 -2.3057 -2.2684 -2.2630 -2.1774 -2.1350 -2.1185 -2.0786 -2.0287 -2.0059 -1.8964 -1.8801 -1.7761 -1.7707 -1.6864 -1.6553 -1.5699 -1.4896 -1.1600 -1.1113 -0.4063 -0.3593 -0.1512 -0.1206 -0.0211 0.0203 0.1877 0.2035 1.0010 1.0431 1.1193 1.1944 1.3241 1.4038 1.4235 1.5486 1.6751 1.7010 1.7443 1.8384 1.8633 1.9294 1.9926 2.0946 2.1806 2.2479 2.2733 2.3784 2.5178 2.6179 2.6712 2.7258 2.7602 2.8508 2.9039 2.9804 3.0724 3.1139 4.0033 4.0176 4.0881 4.1253 4.3834 4.3960 5.7707 5.8894 6.3060 6.3739 6.7606 6.7893 6.8921 6.9167 8.4146 8.5002 8.5705 8.7582 8.8970 8.9302 8.9467 9.0529 9.1474 9.3893 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 0.0007 0.0003 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 0.3333-0.7124 ( 15292 PWs) bands (ev): -10.8817 -10.8814 -8.4840 -8.4749 -8.4519 -8.4513 -8.4375 -8.4334 -8.3813 -8.3783 -8.3740 -8.3732 -8.2977 -8.2977 -7.0435 -7.0391 -5.8887 -5.8872 -5.6188 -5.6187 -4.1484 -4.1185 -3.9666 -3.9483 -3.9350 -3.8949 -3.8033 -3.7947 -3.7561 -3.7166 -3.6700 -3.6485 -3.3689 -3.3652 -3.2927 -3.2904 -2.6651 -2.6412 -2.3903 -2.3700 -2.3494 -2.3251 -2.3026 -2.2966 -2.2677 -2.2529 -2.2375 -2.2201 -2.1264 -2.1008 -1.9725 -1.9612 -1.9559 -1.9386 -1.7976 -1.7924 -1.6848 -1.6750 -1.5648 -1.5213 -1.1601 -1.1403 -0.5345 -0.4781 -0.1168 -0.0873 -0.0013 0.0299 0.1452 0.2022 1.0108 1.0844 1.1586 1.1869 1.2887 1.3178 1.3562 1.4253 1.5816 1.7427 1.7733 1.7781 1.9114 1.9548 2.0546 2.0998 2.1308 2.2246 2.4287 2.4608 2.5767 2.6945 2.7382 2.8077 2.8358 2.8843 2.9408 2.9539 3.0561 3.0587 4.0447 4.0669 4.0951 4.1523 4.3729 4.3762 6.0121 6.0486 6.1154 6.1800 6.8622 6.8941 6.9484 7.0391 8.2520 8.3475 8.7614 8.8814 9.0774 9.1078 9.1832 9.2815 9.3526 9.3721 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 0.9999 0.0015 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 the Fermi energy is 4.2846 ev ! total energy = -566.91998871 Ry Harris-Foulkes estimate = -566.91998871 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -364.96995084 Ry hartree contribution = 242.61106378 Ry xc contribution = -262.98984575 Ry ewald contribution = -181.57072950 Ry smearing contrib. (-TS) = -0.00052641 Ry convergence has been achieved in 14 iterations Writing output data file HgI2.save init_run : 8.13s CPU 4.74s WALL ( 1 calls) electrons : 219.58s CPU 156.39s WALL ( 1 calls) Called by init_run: wfcinit : 5.21s CPU 3.02s WALL ( 1 calls) potinit : 0.52s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 163.73s CPU 126.22s WALL ( 14 calls) sum_band : 41.33s CPU 22.18s WALL ( 14 calls) v_of_rho : 1.42s CPU 0.74s WALL ( 15 calls) v_h : 0.12s CPU 0.06s WALL ( 15 calls) v_xc : 1.31s CPU 0.68s WALL ( 15 calls) newd : 12.26s CPU 6.65s WALL ( 15 calls) mix_rho : 0.81s CPU 0.43s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.24s WALL ( 261 calls) cegterg : 156.33s CPU 122.25s WALL ( 126 calls) Called by sum_band: sum_band:bec : 6.03s CPU 3.07s WALL ( 126 calls) addusdens : 5.72s CPU 3.63s WALL ( 14 calls) Called by *egterg: h_psi : 107.33s CPU 76.19s WALL ( 605 calls) s_psi : 8.20s CPU 6.42s WALL ( 605 calls) g_psi : 0.12s CPU 0.09s WALL ( 470 calls) cdiaghg : 30.24s CPU 29.08s WALL ( 596 calls) cegterg:over : 4.90s CPU 4.86s WALL ( 470 calls) cegterg:upda : 4.08s CPU 3.55s WALL ( 470 calls) cegterg:last : 1.44s CPU 1.47s WALL ( 144 calls) cdiaghg:chol : 1.08s CPU 1.08s WALL ( 596 calls) cdiaghg:inve : 0.85s CPU 0.78s WALL ( 596 calls) cdiaghg:para : 2.19s CPU 2.12s WALL ( 1192 calls) Called by h_psi: h_psi:vloc : 90.80s CPU 63.82s WALL ( 605 calls) h_psi:vnl : 16.38s CPU 12.27s WALL ( 605 calls) add_vuspsi : 8.85s CPU 6.53s WALL ( 605 calls) General routines calbec : 11.95s CPU 7.97s WALL ( 731 calls) fft : 3.25s CPU 1.69s WALL ( 449 calls) ffts : 0.24s CPU 0.14s WALL ( 116 calls) fftw : 107.23s CPU 71.60s WALL ( 217348 calls) interpolate : 0.88s CPU 0.45s WALL ( 116 calls) Parallel routines fft_scatter : 80.28s CPU 55.82s WALL ( 217913 calls) PWSCF : 3m54.83s CPU 2m54.84s WALL This run was terminated on: 23:19:45 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=