Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:54:59 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 50 32 9 2698 1346 201 Max 51 33 10 2703 1362 209 Sum 1829 1153 325 97219 48687 7349 bravais-lattice index = 14 lattice parameter (alat) = 8.5189 a.u. unit-cell volume = 1020.4592 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.518885 celldm(2)= 1.000000 celldm(3)= 1.650621 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 1.650621 ) 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 0.605833 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 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) F 7.00 18.99840 F( 1.00) Br 7.00 79.90400 Br( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2019442), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2019442), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2019442), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2019442), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2019442), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2019442), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 97219 G-vectors FFT dimensions: ( 50, 50, 80) Smooth grid: 48687 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 350, 58) NL pseudopotentials 0.34 Mb ( 175, 126) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2703) G-vector shells 0.01 Mb ( 1336) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 350, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 126, 2, 58) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 47.96587, renormalised to 48.00000 Starting wfc are 52 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.7 secs per-process dynamical memory: 36.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 4.7 secs total energy = -283.45340519 Ry Harris-Foulkes estimate = -283.83774068 Ry estimated scf accuracy < 0.50217820 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 4.2 total cpu time spent up to now is 6.7 secs total energy = -283.49050364 Ry Harris-Foulkes estimate = -283.92499493 Ry estimated scf accuracy < 0.98651648 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 3.0 total cpu time spent up to now is 8.4 secs total energy = -283.70576584 Ry Harris-Foulkes estimate = -283.71044255 Ry estimated scf accuracy < 0.01329971 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.77E-05, avg # of iterations = 7.5 total cpu time spent up to now is 10.8 secs total energy = -283.70937252 Ry Harris-Foulkes estimate = -283.70959719 Ry estimated scf accuracy < 0.00098112 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 7.1 total cpu time spent up to now is 13.1 secs total energy = -283.70953270 Ry Harris-Foulkes estimate = -283.70960425 Ry estimated scf accuracy < 0.00018707 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 14.5 secs total energy = -283.70954958 Ry Harris-Foulkes estimate = -283.70955839 Ry estimated scf accuracy < 0.00001827 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 2.9 total cpu time spent up to now is 16.2 secs total energy = -283.70955539 Ry Harris-Foulkes estimate = -283.70955634 Ry estimated scf accuracy < 0.00000356 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-09, avg # of iterations = 2.7 total cpu time spent up to now is 17.8 secs total energy = -283.70955599 Ry Harris-Foulkes estimate = -283.70955607 Ry estimated scf accuracy < 0.00000049 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.7 total cpu time spent up to now is 19.4 secs total energy = -283.70955605 Ry Harris-Foulkes estimate = -283.70955608 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 2.6 total cpu time spent up to now is 20.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6131 PWs) bands (ev): -20.2010 -20.2010 -20.0322 -20.0322 -16.0709 -16.0709 -16.0671 -16.0671 -7.9104 -7.9104 -7.5236 -7.5236 -6.6771 -6.6771 -6.6046 -6.6046 -4.8852 -4.8852 -4.5922 -4.5922 -4.5768 -4.5768 -4.5706 -4.5706 1.9212 1.9212 2.0390 2.0390 2.0646 2.0646 2.1471 2.1471 2.5571 2.5571 2.6205 2.6205 3.5902 3.5902 4.0067 4.0067 4.2700 4.2700 4.5215 4.5215 5.0439 5.0439 5.0801 5.0801 9.7791 9.7791 10.3192 10.3192 11.0026 11.0026 11.3363 11.3363 11.4415 11.4415 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 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 0.2019 ( 6124 PWs) bands (ev): -20.1989 -20.1989 -20.0344 -20.0344 -16.0708 -16.0708 -16.0670 -16.0670 -7.9415 -7.9415 -7.5054 -7.5054 -6.7212 -6.7212 -6.5435 -6.5435 -4.8753 -4.8753 -4.6535 -4.6535 -4.5818 -4.5818 -4.4905 -4.4905 1.8651 1.8651 2.0376 2.0376 2.0737 2.0737 2.1594 2.1594 2.5250 2.5250 2.5894 2.5894 3.6822 3.6822 4.0847 4.0847 4.3317 4.3317 4.3414 4.3414 4.8264 4.8264 5.0346 5.0346 10.0925 10.0925 10.8858 10.8858 10.9829 10.9829 11.4817 11.4817 11.6562 11.6562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 6117 PWs) bands (ev): -20.1710 -20.1710 -20.0334 -20.0334 -16.0948 -16.0948 -16.0921 -16.0921 -7.9057 -7.9057 -7.6113 -7.6113 -6.6306 -6.6306 -6.5880 -6.5880 -4.8168 -4.8168 -4.6430 -4.6430 -4.5872 -4.5872 -4.5562 -4.5562 1.9632 1.9632 2.0771 2.0771 2.1083 2.1083 2.1747 2.1747 2.5013 2.5013 2.6296 2.6296 3.6709 3.6709 3.9545 3.9545 4.1852 4.1852 4.3631 4.3631 4.7734 4.7734 4.9409 4.9409 10.4263 10.4263 11.0257 11.0257 11.0484 11.0484 11.4448 11.4448 11.7690 11.7690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2019 ( 6102 PWs) bands (ev): -20.1692 -20.1692 -20.0351 -20.0351 -16.0948 -16.0948 -16.0921 -16.0921 -7.9427 -7.9427 -7.5880 -7.5880 -6.6767 -6.6767 -6.5254 -6.5254 -4.8077 -4.8077 -4.6719 -4.6719 -4.5744 -4.5744 -4.5219 -4.5219 1.9693 1.9693 2.0732 2.0732 2.1075 2.1075 2.1722 2.1722 2.4719 2.4719 2.6018 2.6018 3.5836 3.5836 3.8248 3.8248 4.1967 4.1967 4.4528 4.4528 4.7668 4.7668 4.8881 4.8881 10.6604 10.6604 11.1390 11.1390 11.4206 11.4206 11.5810 11.5810 11.6138 11.6138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 6063 PWs) bands (ev): -20.1051 -20.1051 -20.0518 -20.0518 -16.1341 -16.1341 -16.1327 -16.1327 -7.8628 -7.8628 -7.7573 -7.7573 -6.5857 -6.5857 -6.5665 -6.5665 -4.7388 -4.7388 -4.7086 -4.7086 -4.5723 -4.5723 -4.5400 -4.5400 2.0833 2.0833 2.1468 2.1468 2.2180 2.2180 2.2530 2.2530 2.3508 2.3508 2.5167 2.5167 3.6682 3.6682 3.7338 3.7338 4.1548 4.1548 4.3180 4.3180 4.5333 4.5333 4.7446 4.7446 10.8695 10.8695 10.9157 10.9157 11.2324 11.2324 11.4138 11.4138 11.8071 11.8071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2019 ( 6088 PWs) bands (ev): -20.1044 -20.1044 -20.0525 -20.0525 -16.1343 -16.1343 -16.1328 -16.1328 -7.8912 -7.8912 -7.7534 -7.7534 -6.5956 -6.5956 -6.5329 -6.5329 -4.7264 -4.7264 -4.6583 -4.6583 -4.6053 -4.6053 -4.5333 -4.5333 2.1154 2.1154 2.1437 2.1437 2.2148 2.2148 2.2169 2.2169 2.3258 2.3258 2.4456 2.4456 3.5491 3.5491 3.6319 3.6319 4.1859 4.1859 4.3145 4.3145 4.6207 4.6207 4.7468 4.7468 10.9864 10.9864 11.0695 11.0695 11.7754 11.7754 11.8736 11.8736 11.9520 11.9520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 6111 PWs) bands (ev): -20.1438 -20.1438 -20.0315 -20.0315 -16.1195 -16.1195 -16.1163 -16.1163 -7.8762 -7.8762 -7.6435 -7.6435 -6.6178 -6.6178 -6.6015 -6.6015 -4.8130 -4.8130 -4.6942 -4.6942 -4.6176 -4.6176 -4.5216 -4.5216 1.9870 1.9870 2.1271 2.1271 2.1531 2.1531 2.2269 2.2269 2.4150 2.4150 2.6852 2.6852 3.6284 3.6284 3.8170 3.8170 4.1418 4.1418 4.3396 4.3396 4.6687 4.6687 4.9297 4.9297 10.9955 10.9955 11.0196 11.0196 11.0883 11.0883 11.4248 11.4248 11.7953 11.7953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2019 ( 6098 PWs) bands (ev): -20.1423 -20.1423 -20.0330 -20.0330 -16.1195 -16.1195 -16.1163 -16.1163 -7.9191 -7.9191 -7.6183 -7.6183 -6.6571 -6.6571 -6.5440 -6.5440 -4.7865 -4.7865 -4.7021 -4.7021 -4.6396 -4.6396 -4.4848 -4.4848 1.9920 1.9920 2.1052 2.1052 2.1324 2.1324 2.2358 2.2358 2.3630 2.3630 2.6590 2.6590 3.6157 3.6157 3.7933 3.7933 3.9881 3.9881 4.4474 4.4474 4.6764 4.6764 4.8757 4.8757 11.2359 11.2359 11.3157 11.3157 11.5319 11.5319 11.7270 11.7270 11.9115 11.9115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 6093 PWs) bands (ev): -20.0855 -20.0855 -20.0421 -20.0421 -16.1593 -16.1593 -16.1566 -16.1566 -7.7992 -7.7992 -7.7122 -7.7122 -6.6625 -6.6625 -6.5697 -6.5697 -4.8553 -4.8553 -4.6879 -4.6879 -4.6308 -4.6308 -4.5477 -4.5477 2.0314 2.0314 2.1984 2.1984 2.2345 2.2345 2.2746 2.2746 2.4393 2.4393 2.6565 2.6565 3.4622 3.4622 3.5979 3.5979 4.1780 4.1780 4.4725 4.4725 4.5416 4.5416 4.7397 4.7397 10.9440 10.9440 11.0937 11.0937 11.2246 11.2246 11.4275 11.4275 12.0724 12.0724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2019 ( 6084 PWs) bands (ev): -20.0849 -20.0849 -20.0426 -20.0426 -16.1594 -16.1594 -16.1566 -16.1566 -7.8336 -7.8336 -7.7093 -7.7093 -6.6460 -6.6460 -6.5581 -6.5581 -4.8120 -4.8120 -4.7106 -4.7106 -4.6331 -4.6331 -4.5207 -4.5207 1.9344 1.9344 2.0998 2.0998 2.2324 2.2324 2.2682 2.2682 2.4516 2.4516 2.6511 2.6511 3.5572 3.5572 3.6396 3.6396 4.1071 4.1071 4.4056 4.4056 4.5281 4.5281 4.7055 4.7055 11.1901 11.1901 11.2996 11.2996 11.8628 11.8628 11.9919 11.9919 12.3292 12.3292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 6080 PWs) bands (ev): -20.0481 -20.0481 -20.0313 -20.0313 -16.1991 -16.1991 -16.1971 -16.1971 -7.6727 -7.6727 -7.6385 -7.6385 -6.7279 -6.7279 -6.6523 -6.6523 -4.8970 -4.8970 -4.7858 -4.7858 -4.6916 -4.6916 -4.6276 -4.6276 2.0349 2.0349 2.1179 2.1179 2.4208 2.4208 2.4777 2.4777 2.5639 2.5639 2.7014 2.7014 3.3423 3.3423 3.4607 3.4607 4.1608 4.1608 4.3479 4.3479 4.6103 4.6103 4.7001 4.7001 11.0758 11.0758 11.2137 11.2137 11.3726 11.3726 11.8110 11.8110 12.6174 12.6174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2019 ( 6081 PWs) bands (ev): -20.0479 -20.0479 -20.0315 -20.0315 -16.1991 -16.1991 -16.1971 -16.1971 -7.7078 -7.7078 -7.6498 -7.6498 -6.7022 -6.7022 -6.6400 -6.6400 -4.8576 -4.8576 -4.8078 -4.8078 -4.6826 -4.6826 -4.5936 -4.5936 1.8842 1.8842 1.9909 1.9909 2.4192 2.4192 2.4851 2.4851 2.5687 2.5687 2.6959 2.6959 3.4500 3.4500 3.4809 3.4809 4.1651 4.1651 4.3196 4.3196 4.5652 4.5652 4.6884 4.6884 11.4164 11.4164 11.6536 11.6536 11.9019 11.9019 12.0380 12.0380 12.6335 12.6335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5496 ev ! total energy = -283.70955606 Ry Harris-Foulkes estimate = -283.70955606 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.62072663 Ry hartree contribution = 69.03560181 Ry xc contribution = -77.57475258 Ry ewald contribution = -186.54967866 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaBrF.save init_run : 0.74s CPU 0.83s WALL ( 1 calls) electrons : 17.90s CPU 18.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.37s CPU 0.40s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 14.68s CPU 14.93s WALL ( 10 calls) sum_band : 2.44s CPU 2.48s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.69s CPU 0.72s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 252 calls) cegterg : 14.08s CPU 14.27s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.23s CPU 0.32s WALL ( 120 calls) addusdens : 0.49s CPU 0.51s WALL ( 10 calls) Called by *egterg: h_psi : 7.95s CPU 8.14s WALL ( 616 calls) s_psi : 0.49s CPU 0.47s WALL ( 616 calls) g_psi : 0.02s CPU 0.03s WALL ( 484 calls) cdiaghg : 4.42s CPU 4.14s WALL ( 604 calls) cegterg:over : 0.49s CPU 0.57s WALL ( 484 calls) cegterg:upda : 0.42s CPU 0.54s WALL ( 484 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 120 calls) cdiaghg:chol : 0.27s CPU 0.25s WALL ( 604 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 604 calls) cdiaghg:para : 0.26s CPU 0.25s WALL ( 1208 calls) Called by h_psi: h_psi:vloc : 6.68s CPU 6.98s WALL ( 616 calls) h_psi:vnl : 1.23s CPU 1.13s WALL ( 616 calls) add_vuspsi : 0.61s CPU 0.53s WALL ( 616 calls) General routines calbec : 0.88s CPU 0.77s WALL ( 736 calls) fft : 0.11s CPU 0.11s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 7.32s CPU 7.64s WALL ( 90864 calls) interpolate : 0.05s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 2.92s CPU 3.00s WALL ( 91273 calls) PWSCF : 21.04s CPU 22.40s WALL This run was terminated on: 13:55:22 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=