Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 3:14 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 26 7 1557 1152 173 Max 34 27 8 1565 1165 184 Sum 1189 967 283 56183 41735 6437 bravais-lattice index = 14 lattice parameter (alat) = 8.4078 a.u. unit-cell volume = 872.8482 (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 = 50.0000 Ry charge density cutoff = 244.0000 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)= 8.407769 celldm(2)= 1.000000 celldm(3)= 1.695766 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 1.695766 ) 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 0.589704 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 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 0.1965681), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1965681), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1965681), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1965681), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1965681), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1965681), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1965681), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1965681), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1965681), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1965681), 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: 56183 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 41735 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 318, 38) NL pseudopotentials 0.22 Mb ( 159, 90) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1559) G-vector shells 0.01 Mb ( 760) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 318, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.10 Mb ( 90, 2, 38) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 29.96587, renormalised to 30.00000 Starting wfc are 34 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 30.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 3.9 secs total energy = -159.22480781 Ry Harris-Foulkes estimate = -159.47186579 Ry estimated scf accuracy < 0.39499728 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 3.6 total cpu time spent up to now is 5.5 secs total energy = -159.29618088 Ry Harris-Foulkes estimate = -159.38314863 Ry estimated scf accuracy < 0.14477068 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 3.0 total cpu time spent up to now is 6.9 secs total energy = -159.33917154 Ry Harris-Foulkes estimate = -159.34531797 Ry estimated scf accuracy < 0.01424219 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-05, avg # of iterations = 3.8 total cpu time spent up to now is 8.4 secs total energy = -159.34210418 Ry Harris-Foulkes estimate = -159.34201330 Ry estimated scf accuracy < 0.00039358 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 5.0 total cpu time spent up to now is 10.1 secs total energy = -159.34219703 Ry Harris-Foulkes estimate = -159.34218537 Ry estimated scf accuracy < 0.00004337 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 2.6 total cpu time spent up to now is 11.4 secs total energy = -159.34220306 Ry Harris-Foulkes estimate = -159.34220582 Ry estimated scf accuracy < 0.00001045 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-08, avg # of iterations = 2.6 total cpu time spent up to now is 12.7 secs total energy = -159.34220462 Ry Harris-Foulkes estimate = -159.34220467 Ry estimated scf accuracy < 0.00000048 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.6 total cpu time spent up to now is 14.0 secs total energy = -159.34220469 Ry Harris-Foulkes estimate = -159.34220469 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 2.9 total cpu time spent up to now is 15.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5205 PWs) bands (ev): -20.7464 -20.7464 -20.6501 -20.6501 -9.2927 -9.2927 -7.3243 -7.3243 -7.1548 -7.1548 -5.4880 -5.4880 -5.1726 -5.1726 -5.1144 -5.1144 -5.0398 -5.0398 2.2181 2.2181 2.9044 2.9044 2.9241 2.9241 3.1982 3.1982 4.1670 4.1670 6.5305 6.5305 9.1177 9.1177 9.3262 9.3262 9.3705 9.3705 9.4612 9.4612 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 0.1966 ( 5240 PWs) bands (ev): -20.7427 -20.7427 -20.6539 -20.6539 -9.2803 -9.2803 -7.3969 -7.3969 -7.1002 -7.1002 -5.5494 -5.5494 -5.1730 -5.1730 -5.0392 -5.0392 -5.0339 -5.0339 1.8594 1.8594 2.8546 2.8546 3.1841 3.1841 3.5312 3.5312 4.0700 4.0700 6.5699 6.5699 9.0343 9.0343 9.1316 9.1316 9.2055 9.2055 9.8422 9.8422 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 ( 5229 PWs) bands (ev): -20.7321 -20.7321 -20.6473 -20.6473 -9.2629 -9.2629 -7.3738 -7.3738 -7.1911 -7.1911 -5.5384 -5.5384 -5.2938 -5.2938 -5.1158 -5.1158 -5.0681 -5.0681 2.2878 2.2878 2.5940 2.5940 3.0235 3.0235 3.5276 3.5276 4.1466 4.1466 5.8831 5.8831 9.4781 9.4781 9.5378 9.5378 9.6932 9.6932 9.8869 9.8869 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 0.1966 ( 5240 PWs) bands (ev): -20.7290 -20.7290 -20.6505 -20.6505 -9.2561 -9.2561 -7.4134 -7.4134 -7.1594 -7.1594 -5.5690 -5.5690 -5.2644 -5.2644 -5.1357 -5.1357 -5.0428 -5.0428 2.0821 2.0821 2.6805 2.6805 3.0368 3.0368 3.8222 3.8222 4.0753 4.0753 5.8448 5.8448 9.1904 9.1904 9.5574 9.5574 9.5947 9.5947 10.0000 10.0000 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 ( 5210 PWs) bands (ev): -20.7000 -20.7000 -20.6449 -20.6449 -9.2076 -9.2076 -7.4472 -7.4472 -7.2806 -7.2806 -5.6148 -5.6148 -5.4532 -5.4532 -5.2500 -5.2500 -5.0895 -5.0895 2.1431 2.1431 2.5409 2.5409 2.9408 2.9408 4.0551 4.0551 4.3383 4.3383 5.0736 5.0736 9.6081 9.6081 9.8365 9.8365 9.9126 9.9126 10.6844 10.6844 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 0.1966 ( 5212 PWs) bands (ev): -20.6981 -20.6981 -20.6469 -20.6469 -9.2071 -9.2071 -7.4491 -7.4491 -7.2812 -7.2812 -5.6198 -5.6198 -5.4523 -5.4523 -5.2301 -5.2301 -5.1017 -5.1017 2.1494 2.1494 2.5153 2.5153 2.9427 2.9427 4.2056 4.2056 4.3245 4.3245 4.9848 4.9848 9.2330 9.2330 9.6513 9.6513 9.9199 9.9199 10.4054 10.4054 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 ( 5222 PWs) bands (ev): -20.6793 -20.6793 -20.6483 -20.6483 -9.1829 -9.1829 -7.4660 -7.4660 -7.3371 -7.3371 -5.6374 -5.6374 -5.5155 -5.5155 -5.3458 -5.3458 -5.1009 -5.1009 2.0512 2.0512 2.5230 2.5230 2.8910 2.8910 4.2263 4.2263 4.6078 4.6078 4.7345 4.7345 9.5686 9.5686 9.9626 9.9626 10.1042 10.1042 11.0270 11.0270 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 0.1966 ( 5200 PWs) bands (ev): -20.6785 -20.6785 -20.6491 -20.6491 -9.1864 -9.1864 -7.4373 -7.4373 -7.3637 -7.3637 -5.6167 -5.6167 -5.5423 -5.5423 -5.2897 -5.2897 -5.1510 -5.1510 2.0799 2.0799 2.5300 2.5300 2.9183 2.9183 4.3264 4.3264 4.5546 4.5546 4.6504 4.6504 8.7585 8.7585 9.7161 9.7161 10.0399 10.0399 10.9707 10.9707 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 ( 5217 PWs) bands (ev): -20.7087 -20.7087 -20.6448 -20.6448 -9.2207 -9.2207 -7.4313 -7.4313 -7.2547 -7.2547 -5.5968 -5.5968 -5.4194 -5.4194 -5.1826 -5.1826 -5.1196 -5.1196 2.2246 2.2246 2.5595 2.5595 2.9296 2.9296 3.9633 3.9633 4.2496 4.2496 5.2404 5.2404 9.5490 9.5490 9.7620 9.7620 10.0492 10.0492 10.0736 10.0736 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 0.1966 ( 5221 PWs) bands (ev): -20.7065 -20.7065 -20.6471 -20.6471 -9.2211 -9.2211 -7.4291 -7.4291 -7.2539 -7.2539 -5.5940 -5.5940 -5.3885 -5.3885 -5.2361 -5.2361 -5.1076 -5.1076 2.2746 2.2746 2.5716 2.5716 2.9009 2.9009 3.9811 3.9811 4.2968 4.2968 5.2060 5.2060 9.0462 9.0462 9.4608 9.4608 9.9146 9.9146 10.1510 10.1511 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 ( 5205 PWs) bands (ev): -20.6796 -20.6796 -20.6481 -20.6481 -9.1826 -9.1826 -7.4618 -7.4618 -7.3321 -7.3321 -5.6384 -5.6384 -5.4990 -5.4990 -5.3219 -5.3219 -5.1690 -5.1690 2.1501 2.1501 2.5637 2.5637 2.8066 2.8066 4.3549 4.3549 4.4956 4.4956 4.7715 4.7715 9.4030 9.4030 9.8246 9.8246 10.0227 10.0227 10.6344 10.6344 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 0.1966 ( 5202 PWs) bands (ev): -20.6786 -20.6786 -20.6491 -20.6491 -9.1822 -9.1822 -7.4554 -7.4554 -7.3460 -7.3460 -5.6642 -5.6642 -5.4871 -5.4871 -5.3074 -5.3074 -5.1533 -5.1533 2.1482 2.1482 2.5540 2.5540 2.7932 2.7932 4.4270 4.4270 4.5017 4.5017 4.7037 4.7037 9.3165 9.3165 9.4798 9.4798 10.0160 10.0160 10.7531 10.7531 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 ( 5202 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1706 -9.1706 -7.4574 -7.4574 -7.3610 -7.3610 -5.6628 -5.6628 -5.4413 -5.4413 -5.3906 -5.3906 -5.2635 -5.2635 2.2467 2.2467 2.5547 2.5547 2.7063 2.7063 4.5391 4.5391 4.5591 4.5591 4.6743 4.6743 9.4003 9.4003 9.4161 9.4161 9.9251 9.9251 11.1463 11.1464 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 0.1966 ( 5226 PWs) bands (ev): -20.6595 -20.6595 -20.6595 -20.6595 -9.1672 -9.1672 -7.4629 -7.4629 -7.3732 -7.3732 -5.7154 -5.7154 -5.4300 -5.4300 -5.3951 -5.3951 -5.1826 -5.1826 2.2041 2.2041 2.5299 2.5299 2.6809 2.6809 4.5491 4.5491 4.5565 4.5565 4.6916 4.6916 9.5710 9.5710 9.5965 9.5965 10.1176 10.1176 11.0196 11.0197 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 0.1925-0.1966 ( 5240 PWs) bands (ev): -20.7290 -20.7290 -20.6505 -20.6505 -9.2579 -9.2579 -7.4062 -7.4062 -7.1618 -7.1618 -5.5601 -5.5601 -5.2475 -5.2475 -5.1387 -5.1387 -5.0748 -5.0748 2.1213 2.1213 2.6972 2.6972 3.0582 3.0582 3.7138 3.7138 4.1179 4.1179 5.8628 5.8628 9.1005 9.1005 9.3126 9.3126 9.4631 9.4631 9.7784 9.7784 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 0.3849-0.1966 ( 5212 PWs) bands (ev): -20.6983 -20.6983 -20.6467 -20.6467 -9.2129 -9.2129 -7.4144 -7.4144 -7.3003 -7.3003 -5.5778 -5.5778 -5.4301 -5.4301 -5.2837 -5.2837 -5.1387 -5.1387 2.2599 2.2599 2.5733 2.5733 2.9686 2.9686 3.9301 3.9301 4.3856 4.3856 5.0517 5.0517 8.8336 8.8336 9.2619 9.2619 9.6215 9.6215 10.6814 10.6814 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 0.4811-0.1966 ( 5202 PWs) bands (ev): -20.6787 -20.6787 -20.6490 -20.6490 -9.1843 -9.1843 -7.4387 -7.4387 -7.3573 -7.3573 -5.6529 -5.6529 -5.4730 -5.4730 -5.3316 -5.3316 -5.1632 -5.1632 2.1841 2.1841 2.5724 2.5724 2.7946 2.7946 4.3149 4.3149 4.5193 4.5193 4.7504 4.7504 9.1096 9.1096 9.5807 9.5807 9.8343 9.8343 10.6060 10.6060 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 7.1802 ev ! total energy = -159.34220470 Ry Harris-Foulkes estimate = -159.34220470 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -12.11275509 Ry hartree contribution = 17.23520857 Ry xc contribution = -51.54151922 Ry ewald contribution = -112.92313896 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Ba2H3Br.save init_run : 0.54s CPU 0.60s WALL ( 1 calls) electrons : 12.80s CPU 13.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.31s CPU 0.33s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 10.59s CPU 10.83s WALL ( 9 calls) sum_band : 1.74s CPU 1.78s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.44s CPU 0.45s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 323 calls) cegterg : 10.10s CPU 10.25s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.34s WALL ( 153 calls) addusdens : 0.23s CPU 0.23s WALL ( 9 calls) Called by *egterg: h_psi : 6.39s CPU 6.53s WALL ( 711 calls) s_psi : 0.29s CPU 0.26s WALL ( 711 calls) g_psi : 0.01s CPU 0.02s WALL ( 541 calls) cdiaghg : 2.79s CPU 2.72s WALL ( 694 calls) cegterg:over : 0.32s CPU 0.32s WALL ( 541 calls) cegterg:upda : 0.24s CPU 0.30s WALL ( 541 calls) cegterg:last : 0.08s CPU 0.10s WALL ( 153 calls) cdiaghg:chol : 0.14s CPU 0.16s WALL ( 694 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 694 calls) cdiaghg:para : 0.16s CPU 0.16s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 5.78s CPU 5.84s WALL ( 711 calls) h_psi:vnl : 0.59s CPU 0.67s WALL ( 711 calls) add_vuspsi : 0.29s CPU 0.33s WALL ( 711 calls) General routines calbec : 0.41s CPU 0.43s WALL ( 864 calls) fft : 0.07s CPU 0.07s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 6.32s CPU 6.48s WALL ( 78612 calls) interpolate : 0.02s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 2.53s CPU 2.51s WALL ( 78982 calls) PWSCF : 15.37s CPU 16.43s WALL This run was terminated on: 14: 3:30 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=