Program PWSCF v.5.4.0 starts on 20Mar2017 at 19:47:56 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 15 12 3 750 554 83 Max 17 13 4 758 575 94 Sum 1123 925 265 54199 40747 6347 bravais-lattice index = 14 lattice parameter (alat) = 8.5389 a.u. unit-cell volume = 968.6881 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 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)= 8.538916 celldm(2)= 1.000000 celldm(3)= 1.796574 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 1.796574 ) 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 0.556615 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1855383), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1855383), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1855383), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1855383), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1855383), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1855383), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1855383), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1855383), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1855383), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1855383), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 54199 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 40747 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 152, 38) NL pseudopotentials 0.13 Mb ( 76, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 754) G-vector shells 0.00 Mb ( 310) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 152, 152) Each subspace H/S matrix 0.01 Mb ( 25, 25) Each matrix 0.13 Mb ( 110, 2, 38) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 29.96581, renormalised to 30.00000 Starting wfc are 34 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.5 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 11.4 secs total energy = -162.70121231 Ry Harris-Foulkes estimate = -162.92388300 Ry estimated scf accuracy < 0.36182559 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 3.6 total cpu time spent up to now is 17.1 secs total energy = -162.77881329 Ry Harris-Foulkes estimate = -162.82926193 Ry estimated scf accuracy < 0.08046734 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 3.5 total cpu time spent up to now is 23.0 secs total energy = -162.80203448 Ry Harris-Foulkes estimate = -162.80664222 Ry estimated scf accuracy < 0.00986200 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-05, avg # of iterations = 2.8 total cpu time spent up to now is 28.3 secs total energy = -162.80446179 Ry Harris-Foulkes estimate = -162.80435801 Ry estimated scf accuracy < 0.00027211 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-07, avg # of iterations = 4.6 total cpu time spent up to now is 35.0 secs total energy = -162.80452487 Ry Harris-Foulkes estimate = -162.80451657 Ry estimated scf accuracy < 0.00001361 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 2.6 total cpu time spent up to now is 40.8 secs total energy = -162.80452864 Ry Harris-Foulkes estimate = -162.80452853 Ry estimated scf accuracy < 0.00000125 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 46.1 secs total energy = -162.80452884 Ry Harris-Foulkes estimate = -162.80452899 Ry estimated scf accuracy < 0.00000086 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 50.5 secs total energy = -162.80452894 Ry Harris-Foulkes estimate = -162.80452894 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 1.8 total cpu time spent up to now is 54.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5067 PWs) bands (ev): -21.8141 -21.8141 -21.5044 -21.5044 -8.5602 -8.5602 -7.9984 -7.9984 -6.8227 -6.8227 -6.3625 -6.3625 -5.9912 -5.9912 -5.9265 -5.9265 -5.8833 -5.8833 1.9945 1.9945 2.4274 2.4274 3.5152 3.5152 4.5384 4.5384 4.8905 4.8905 5.0470 5.0470 7.7287 7.7287 7.7760 7.7760 8.0933 8.0933 8.0982 8.0982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1855 ( 5115 PWs) bands (ev): -21.8139 -21.8139 -21.5046 -21.5046 -8.5479 -8.5479 -8.0134 -8.0134 -6.7523 -6.7523 -6.3626 -6.3626 -6.3060 -6.3060 -5.8831 -5.8831 -5.6630 -5.6630 1.6328 1.6328 2.6686 2.6686 3.6642 3.6642 4.5311 4.5311 5.0156 5.0156 5.0397 5.0397 7.6645 7.6645 7.7205 7.7205 8.3002 8.3002 8.3427 8.3427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5096 PWs) bands (ev): -21.7891 -21.7891 -21.5158 -21.5158 -8.5628 -8.5628 -8.0983 -8.0983 -6.7952 -6.7952 -6.4605 -6.4605 -6.1400 -6.1400 -5.8862 -5.8862 -5.7816 -5.7816 2.3080 2.3080 2.6505 2.6505 3.4325 3.4325 4.0044 4.0044 4.4742 4.4742 4.8593 4.8593 8.0819 8.0819 8.2704 8.2704 8.3525 8.3525 8.9587 8.9587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1855 ( 5104 PWs) bands (ev): -21.7890 -21.7890 -21.5160 -21.5160 -8.5548 -8.5548 -8.1093 -8.1093 -6.7357 -6.7357 -6.5217 -6.5217 -6.1804 -6.1804 -5.9448 -5.9448 -5.6702 -5.6702 1.9975 1.9975 2.8575 2.8575 3.5627 3.5627 4.1229 4.1229 4.4909 4.4909 4.7930 4.7930 8.0210 8.0210 8.0757 8.0757 8.6167 8.6167 8.9703 8.9703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5130 PWs) bands (ev): -21.7283 -21.7283 -21.5494 -21.5494 -8.5587 -8.5587 -8.3086 -8.3086 -6.7740 -6.7740 -6.5822 -6.5822 -6.2138 -6.2138 -5.9270 -5.9270 -5.7039 -5.7039 2.6758 2.6758 2.8900 2.8900 3.3106 3.3106 3.6558 3.6558 4.1694 4.1694 4.5647 4.5647 8.5883 8.5883 8.6266 8.6266 9.0997 9.0997 9.2754 9.2754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1855 ( 5103 PWs) bands (ev): -21.7282 -21.7282 -21.5495 -21.5495 -8.5567 -8.5567 -8.3125 -8.3125 -6.7583 -6.7583 -6.6043 -6.6043 -6.1888 -6.1888 -5.9524 -5.9524 -5.6941 -5.6941 2.5806 2.5806 2.9839 2.9839 3.3396 3.3396 3.7212 3.7212 4.0914 4.0914 4.5531 4.5531 8.1872 8.1872 8.5598 8.5598 9.4557 9.4557 9.5527 9.5527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5098 PWs) bands (ev): -21.6831 -21.6831 -21.5808 -21.5808 -8.5237 -8.5237 -8.4473 -8.4473 -6.7931 -6.7931 -6.6158 -6.6158 -6.1195 -6.1195 -6.0560 -6.0560 -5.6775 -5.6775 2.6444 2.6444 2.6823 2.6823 3.4005 3.4005 3.9495 3.9495 4.1450 4.1450 4.4835 4.4835 8.3882 8.3882 8.7843 8.7843 9.3658 9.3658 10.0693 10.2498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1855 ( 5106 PWs) bands (ev): -21.6831 -21.6831 -21.5809 -21.5809 -8.5281 -8.5281 -8.4453 -8.4453 -6.8171 -6.8171 -6.5865 -6.5865 -6.1561 -6.1561 -5.9401 -5.9401 -5.7630 -5.7630 2.5580 2.5580 2.9248 2.9248 3.4627 3.4627 3.8394 3.8394 4.0092 4.0092 4.4579 4.4579 8.2734 8.2734 8.5317 8.5317 9.4550 9.4550 9.5100 9.5100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5105 PWs) bands (ev): -21.7456 -21.7456 -21.5388 -21.5388 -8.5627 -8.5627 -8.2485 -8.2485 -6.8071 -6.8071 -6.5165 -6.5165 -6.2326 -6.2326 -5.8819 -5.8819 -5.7384 -5.7384 2.7137 2.7137 2.9677 2.9677 3.2814 3.2814 3.5580 3.5580 4.2038 4.2038 4.5648 4.5648 8.3790 8.3790 8.4598 8.4598 8.9483 8.9483 9.6898 9.6902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1855 ( 5106 PWs) bands (ev): -21.7455 -21.7455 -21.5390 -21.5390 -8.5605 -8.5605 -8.2540 -8.2540 -6.7904 -6.7904 -6.5530 -6.5530 -6.1440 -6.1440 -5.9643 -5.9643 -5.7230 -5.7230 2.5586 2.5586 3.1153 3.1153 3.3429 3.3429 3.6403 3.6403 4.1602 4.1602 4.5233 4.5233 7.8633 7.8633 8.6052 8.6052 8.9141 8.9141 9.5506 9.5506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 5119 PWs) bands (ev): -21.6835 -21.6835 -21.5804 -21.5804 -8.5392 -8.5392 -8.4164 -8.4164 -6.8968 -6.8968 -6.4863 -6.4863 -6.2287 -6.2287 -5.9457 -5.9457 -5.7334 -5.7334 2.7735 2.7735 2.9540 2.9540 3.3996 3.3996 3.6581 3.6581 4.1354 4.1354 4.3790 4.3790 8.3562 8.3562 8.4340 8.4340 8.9889 8.9889 9.6802 9.6802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1855 ( 5099 PWs) bands (ev): -21.6834 -21.6834 -21.5805 -21.5805 -8.5396 -8.5396 -8.4167 -8.4167 -6.8917 -6.8917 -6.5065 -6.5065 -6.2110 -6.2110 -5.9594 -5.9594 -5.7189 -5.7189 2.7805 2.7805 3.0402 3.0402 3.4113 3.4113 3.7210 3.7210 3.9726 3.9726 4.2446 4.2446 8.1919 8.1919 8.8880 8.8880 9.2778 9.2778 9.5979 9.5979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5067 PWs) bands (ev): -21.6286 -21.6286 -21.6285 -21.6285 -8.5131 -8.5131 -8.4758 -8.4758 -6.9851 -6.9851 -6.3778 -6.3778 -6.2811 -6.2811 -5.8711 -5.8711 -5.8394 -5.8394 2.8895 2.8895 3.1977 3.1977 3.2690 3.2690 3.6476 3.6476 4.1387 4.1387 4.2686 4.2686 8.2699 8.2699 8.2962 8.2962 8.3610 8.3610 10.4168 10.4172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1855 ( 5082 PWs) bands (ev): -21.6286 -21.6286 -21.6285 -21.6285 -8.5141 -8.5141 -8.4740 -8.4740 -6.9760 -6.9760 -6.4144 -6.4144 -6.2789 -6.2789 -5.9626 -5.9626 -5.7154 -5.7154 2.9280 2.9280 3.1885 3.1885 3.4412 3.4412 3.6842 3.6842 3.9402 3.9402 3.9765 3.9765 8.6993 8.6993 8.7090 8.7090 8.8067 8.8067 9.8209 9.8209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1855 ( 5104 PWs) bands (ev): -21.7890 -21.7890 -21.5160 -21.5160 -8.5556 -8.5556 -8.1096 -8.1096 -6.7499 -6.7499 -6.5005 -6.5005 -6.1724 -6.1724 -5.9244 -5.9244 -5.7078 -5.7078 2.0073 2.0073 2.8962 2.8962 3.5265 3.5265 4.0987 4.0987 4.5169 4.5169 4.8196 4.8196 7.9935 7.9935 8.0503 8.0503 8.3744 8.3744 9.0024 9.0025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1855 ( 5103 PWs) bands (ev): -21.7282 -21.7282 -21.5495 -21.5495 -8.5599 -8.5599 -8.3120 -8.3120 -6.7908 -6.7908 -6.5750 -6.5750 -6.1029 -6.1029 -5.8971 -5.8971 -5.8387 -5.8387 2.6612 2.6612 2.9774 2.9774 3.4249 3.4249 3.7086 3.7086 4.0056 4.0056 4.5579 4.5579 7.8281 7.8281 8.4400 8.4400 9.2662 9.2662 9.3513 9.3513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1855 ( 5099 PWs) bands (ev): -21.6834 -21.6834 -21.5805 -21.5805 -8.5414 -8.5414 -8.4158 -8.4158 -6.8954 -6.8954 -6.5103 -6.5103 -6.1726 -6.1726 -5.9577 -5.9577 -5.7535 -5.7535 2.8141 2.8141 3.0277 3.0277 3.4911 3.4911 3.6843 3.6843 3.9182 3.9182 4.2539 4.2539 8.1128 8.1128 8.5826 8.5826 9.5383 9.5383 9.6229 9.6229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4087 ev ! total energy = -162.80452895 Ry Harris-Foulkes estimate = -162.80452895 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -20.62064723 Ry hartree contribution = 20.89809183 Ry xc contribution = -58.62711866 Ry ewald contribution = -104.45485489 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Ba2H3I.save init_run : 3.72s CPU 1.98s WALL ( 1 calls) electrons : 90.96s CPU 49.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.67s CPU 1.38s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 77.00s CPU 42.44s WALL ( 9 calls) sum_band : 11.70s CPU 6.13s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.07s WALL ( 10 calls) newd : 1.88s CPU 0.99s WALL ( 10 calls) mix_rho : 0.11s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.04s WALL ( 323 calls) cegterg : 76.24s CPU 42.04s WALL ( 153 calls) Called by sum_band: sum_band:bec : 1.63s CPU 0.83s WALL ( 153 calls) addusdens : 0.47s CPU 0.28s WALL ( 9 calls) Called by *egterg: h_psi : 49.16s CPU 26.37s WALL ( 701 calls) s_psi : 0.91s CPU 0.46s WALL ( 701 calls) g_psi : 0.02s CPU 0.01s WALL ( 531 calls) cdiaghg : 24.10s CPU 14.01s WALL ( 684 calls) cegterg:over : 2.12s CPU 1.12s WALL ( 531 calls) cegterg:upda : 0.95s CPU 0.53s WALL ( 531 calls) cegterg:last : 0.31s CPU 0.19s WALL ( 153 calls) cdiaghg:chol : 0.81s CPU 0.49s WALL ( 684 calls) cdiaghg:inve : 0.19s CPU 0.11s WALL ( 684 calls) cdiaghg:para : 2.71s CPU 1.62s WALL ( 1368 calls) Called by h_psi: h_psi:vloc : 46.51s CPU 25.00s WALL ( 701 calls) h_psi:vnl : 2.60s CPU 1.36s WALL ( 701 calls) add_vuspsi : 1.20s CPU 0.64s WALL ( 701 calls) General routines calbec : 1.81s CPU 0.93s WALL ( 854 calls) fft : 0.54s CPU 0.29s WALL ( 294 calls) ffts : 0.11s CPU 0.07s WALL ( 76 calls) fftw : 54.61s CPU 29.24s WALL ( 77992 calls) interpolate : 0.22s CPU 0.12s WALL ( 76 calls) Parallel routines fft_scatter : 48.45s CPU 25.83s WALL ( 78362 calls) PWSCF : 1m39.18s CPU 0m57.62s WALL This run was terminated on: 19:48:53 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=