Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:55:13 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 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 48 30 8 2524 1250 186 Max 49 31 9 2535 1279 197 Sum 1757 1101 305 91081 45609 6841 bravais-lattice index = 14 lattice parameter (alat) = 8.3447 a.u. unit-cell volume = 953.7477 (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)= 8.344652 celldm(2)= 1.000000 celldm(3)= 1.641379 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 1.641379 ) 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 0.609244 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 3 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Cl 7.00 35.45300 Cl( 1.00) F 7.00 18.99840 F( 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 0.2030813), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2030813), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2030813), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2030813), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2030813), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2030813), 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: 91081 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 45609 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 322, 58) NL pseudopotentials 0.41 Mb ( 161, 166) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2535) G-vector shells 0.01 Mb ( 1254) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 322, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 166, 2, 58) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.96591, renormalised to 48.00000 Starting wfc are 52 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 3.5 secs per-process dynamical memory: 56.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 5.6 secs total energy = -293.08328658 Ry Harris-Foulkes estimate = -293.46466224 Ry estimated scf accuracy < 0.51151125 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.2 total cpu time spent up to now is 7.7 secs total energy = -293.13707080 Ry Harris-Foulkes estimate = -293.53339466 Ry estimated scf accuracy < 0.87792506 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.4 secs total energy = -293.33221349 Ry Harris-Foulkes estimate = -293.33810536 Ry estimated scf accuracy < 0.01625762 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.39E-05, avg # of iterations = 7.9 total cpu time spent up to now is 11.9 secs total energy = -293.33662244 Ry Harris-Foulkes estimate = -293.33682207 Ry estimated scf accuracy < 0.00151046 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-06, avg # of iterations = 7.5 total cpu time spent up to now is 14.5 secs total energy = -293.33687292 Ry Harris-Foulkes estimate = -293.33694452 Ry estimated scf accuracy < 0.00014414 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs total energy = -293.33690866 Ry Harris-Foulkes estimate = -293.33690829 Ry estimated scf accuracy < 0.00000422 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 18.0 secs total energy = -293.33690968 Ry Harris-Foulkes estimate = -293.33691034 Ry estimated scf accuracy < 0.00000323 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-09, avg # of iterations = 3.0 total cpu time spent up to now is 19.7 secs total energy = -293.33691004 Ry Harris-Foulkes estimate = -293.33691012 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-10, avg # of iterations = 3.0 total cpu time spent up to now is 21.5 secs total energy = -293.33691008 Ry Harris-Foulkes estimate = -293.33691009 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-11, avg # of iterations = 2.0 total cpu time spent up to now is 23.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5691 PWs) bands (ev): -20.1251 -20.1251 -19.9551 -19.9551 -16.0030 -16.0030 -15.9658 -15.9658 -8.2155 -8.2155 -7.8652 -7.8652 -6.5722 -6.5722 -6.5198 -6.5198 -4.7714 -4.7714 -4.4904 -4.4904 -4.4728 -4.4728 -4.4687 -4.4687 1.9746 1.9746 2.0933 2.0933 2.1022 2.1022 2.1740 2.1740 2.6876 2.6876 2.7419 2.7419 3.3445 3.3445 3.5959 3.5959 3.7274 3.7274 4.2042 4.2042 4.3657 4.3657 4.4160 4.4160 9.8278 9.8278 10.4911 10.4911 11.3463 11.3463 11.4942 11.4942 11.6770 11.6770 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 0.2031 ( 5707 PWs) bands (ev): -20.1210 -20.1210 -19.9594 -19.9594 -16.0026 -16.0026 -15.9658 -15.9658 -8.2390 -8.2390 -7.8545 -7.8545 -6.6098 -6.6098 -6.4644 -6.4644 -4.7549 -4.7549 -4.5286 -4.5286 -4.4915 -4.4915 -4.4089 -4.4089 1.9337 1.9337 2.0921 2.0921 2.1164 2.1164 2.1945 2.1945 2.6341 2.6341 2.6834 2.6834 3.4472 3.4472 3.7015 3.7015 3.8330 3.8330 4.0183 4.0183 4.2218 4.2218 4.3074 4.3074 10.1601 10.1601 10.9776 10.9776 11.0634 11.0634 11.7661 11.7661 11.8046 11.8046 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 ( 5719 PWs) bands (ev): -20.0932 -20.0932 -19.9545 -19.9545 -16.0230 -16.0230 -15.9947 -15.9947 -8.2158 -8.2158 -7.9456 -7.9456 -6.5333 -6.5333 -6.5115 -6.5115 -4.7132 -4.7132 -4.5327 -4.5327 -4.4929 -4.4929 -4.4616 -4.4616 1.9928 1.9928 2.1458 2.1458 2.1657 2.1657 2.2221 2.2221 2.6175 2.6175 2.7557 2.7557 3.4574 3.4574 3.5649 3.5649 3.6740 3.6740 3.9665 3.9665 4.1490 4.1490 4.3163 4.3163 10.4458 10.4458 11.1854 11.1854 11.3142 11.3142 11.6096 11.6096 11.9982 11.9982 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 0.2031 ( 5702 PWs) bands (ev): -20.0898 -20.0898 -19.9579 -19.9579 -16.0229 -16.0229 -15.9948 -15.9948 -8.2432 -8.2432 -7.9310 -7.9310 -6.5735 -6.5735 -6.4552 -6.4552 -4.6971 -4.6971 -4.5606 -4.5606 -4.4799 -4.4799 -4.4374 -4.4374 2.0075 2.0075 2.1426 2.1426 2.1724 2.1724 2.2223 2.2223 2.5661 2.5661 2.7080 2.7080 3.3330 3.3330 3.5238 3.5238 3.7314 3.7314 4.0443 4.0443 4.1168 4.1168 4.2647 4.2647 10.7064 10.7064 11.2565 11.2565 11.4876 11.4876 11.6683 11.6683 11.9063 11.9063 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 ( 5690 PWs) bands (ev): -20.0240 -20.0240 -19.9703 -19.9703 -16.0539 -16.0539 -16.0442 -16.0442 -8.1850 -8.1850 -8.0878 -8.0878 -6.4985 -6.4985 -6.4925 -6.4925 -4.6382 -4.6382 -4.5997 -4.5997 -4.4902 -4.4902 -4.4591 -4.4591 2.0847 2.0847 2.1957 2.1957 2.2913 2.2913 2.3560 2.3560 2.4441 2.4441 2.6310 2.6310 3.4569 3.4569 3.5411 3.5411 3.6309 3.6309 3.8268 3.8268 3.9333 3.9333 4.1305 4.1305 11.0992 11.0992 11.1807 11.1807 11.6679 11.6680 11.7405 11.7405 11.8942 11.8942 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 0.2031 ( 5700 PWs) bands (ev): -20.0226 -20.0226 -19.9715 -19.9715 -16.0541 -16.0541 -16.0444 -16.0444 -8.2054 -8.2054 -8.0849 -8.0849 -6.5100 -6.5100 -6.4634 -6.4634 -4.6242 -4.6242 -4.5720 -4.5720 -4.5042 -4.5042 -4.4495 -4.4495 2.1344 2.1344 2.1979 2.1979 2.2782 2.2782 2.2928 2.2928 2.4020 2.4020 2.5182 2.5182 3.3665 3.3665 3.4312 3.4312 3.6976 3.6976 3.8224 3.8224 4.0440 4.0440 4.1589 4.1589 11.1784 11.1784 11.3252 11.3252 11.8847 11.8847 12.1036 12.1036 12.1969 12.1969 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 ( 5695 PWs) bands (ev): -20.0641 -20.0641 -19.9510 -19.9510 -16.0441 -16.0441 -16.0225 -16.0225 -8.1919 -8.1919 -7.9776 -7.9776 -6.5495 -6.5495 -6.5085 -6.5085 -4.7233 -4.7233 -4.5929 -4.5929 -4.5268 -4.5268 -4.4280 -4.4280 2.0603 2.0603 2.1668 2.1668 2.2212 2.2212 2.2866 2.2866 2.5290 2.5290 2.8024 2.8024 3.3817 3.3817 3.4754 3.4754 3.7547 3.7547 3.7913 3.7913 4.1691 4.1691 4.2836 4.2836 11.0269 11.0269 11.2716 11.2716 11.3918 11.3918 11.6354 11.6354 12.1795 12.1799 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 0.2031 ( 5704 PWs) bands (ev): -20.0614 -20.0614 -19.9538 -19.9538 -16.0442 -16.0442 -16.0225 -16.0225 -8.2241 -8.2241 -7.9610 -7.9610 -6.5661 -6.5661 -6.4750 -6.4750 -4.6886 -4.6886 -4.5987 -4.5987 -4.5620 -4.5620 -4.3881 -4.3881 2.0246 2.0246 2.1545 2.1545 2.2148 2.2148 2.3126 2.3126 2.4512 2.4512 2.7457 2.7457 3.4175 3.4175 3.4791 3.4791 3.5770 3.5770 3.9736 3.9736 4.1439 4.1439 4.2348 4.2348 11.2470 11.2470 11.4685 11.4685 11.6813 11.6813 11.7476 11.7476 12.1094 12.1094 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 ( 5689 PWs) bands (ev): -20.0027 -20.0027 -19.9589 -19.9589 -16.0772 -16.0772 -16.0695 -16.0695 -8.1278 -8.1278 -8.0480 -8.0480 -6.5902 -6.5902 -6.4925 -6.4925 -4.7663 -4.7663 -4.6092 -4.6092 -4.5501 -4.5501 -4.4660 -4.4660 2.1008 2.1008 2.2640 2.2640 2.3099 2.3099 2.3418 2.3418 2.5476 2.5476 2.7721 2.7721 3.2127 3.2127 3.3345 3.3345 3.8391 3.8391 3.9136 3.9136 4.0458 4.0458 4.1088 4.1088 11.1544 11.1544 11.2943 11.2943 11.5921 11.5921 11.7855 11.7855 12.3530 12.3530 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 0.2031 ( 5680 PWs) bands (ev): -20.0016 -20.0016 -19.9599 -19.9599 -16.0774 -16.0774 -16.0696 -16.0696 -8.1537 -8.1537 -8.0463 -8.0463 -6.5736 -6.5736 -6.4874 -6.4874 -4.7174 -4.7174 -4.6495 -4.6495 -4.5515 -4.5515 -4.4245 -4.4245 1.9501 1.9501 2.1396 2.1396 2.3147 2.3147 2.3428 2.3428 2.5622 2.5622 2.7553 2.7553 3.3424 3.3424 3.4139 3.4139 3.7401 3.7401 3.8975 3.8975 4.0301 4.0301 4.1060 4.1060 11.3707 11.3707 11.4643 11.4643 12.0867 12.0867 12.2642 12.2642 12.4566 12.4567 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 ( 5696 PWs) bands (ev): -19.9625 -19.9625 -19.9455 -19.9455 -16.1149 -16.1149 -16.1118 -16.1118 -8.0175 -8.0175 -7.9862 -7.9862 -6.6595 -6.6595 -6.5800 -6.5800 -4.8273 -4.8273 -4.7209 -4.7209 -4.6288 -4.6288 -4.5598 -4.5598 2.1045 2.1045 2.1998 2.1998 2.5502 2.5502 2.6249 2.6249 2.6317 2.6317 2.8157 2.8157 3.1025 3.1025 3.2303 3.2303 3.8261 3.8261 3.8748 3.8748 4.0772 4.0772 4.1368 4.1368 11.2642 11.2642 11.5627 11.5627 11.6360 11.6360 11.7580 11.7580 12.8912 12.8912 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 0.2031 ( 5684 PWs) bands (ev): -19.9620 -19.9620 -19.9458 -19.9458 -16.1150 -16.1150 -16.1118 -16.1118 -8.0445 -8.0445 -7.9959 -7.9959 -6.6376 -6.6376 -6.5727 -6.5727 -4.7877 -4.7877 -4.7552 -4.7552 -4.6153 -4.6153 -4.5111 -4.5111 1.8932 1.8932 2.0218 2.0218 2.5540 2.5540 2.6322 2.6322 2.6528 2.6528 2.7876 2.7876 3.2215 3.2215 3.2613 3.2613 3.8605 3.8605 3.9397 3.9397 4.0336 4.0336 4.1380 4.1380 11.5732 11.5732 11.8721 11.8721 12.0351 12.0351 12.2091 12.2091 12.7447 12.7447 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 8.7846 ev ! total energy = -293.33691008 Ry Harris-Foulkes estimate = -293.33691009 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.59370076 Ry hartree contribution = 67.49612236 Ry xc contribution = -81.84975567 Ry ewald contribution = -194.38957601 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaClF.save init_run : 0.97s CPU 1.07s WALL ( 1 calls) electrons : 19.31s CPU 19.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.38s CPU 0.44s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 15.26s CPU 15.45s WALL ( 10 calls) sum_band : 2.93s CPU 2.96s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 1.11s CPU 1.13s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 252 calls) cegterg : 14.38s CPU 14.54s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.55s WALL ( 120 calls) addusdens : 0.76s CPU 0.77s WALL ( 10 calls) Called by *egterg: h_psi : 8.11s CPU 8.23s WALL ( 632 calls) s_psi : 0.68s CPU 0.68s WALL ( 632 calls) g_psi : 0.02s CPU 0.02s WALL ( 500 calls) cdiaghg : 4.24s CPU 4.29s WALL ( 620 calls) cegterg:over : 0.52s CPU 0.55s WALL ( 500 calls) cegterg:upda : 0.55s CPU 0.51s WALL ( 500 calls) cegterg:last : 0.12s CPU 0.14s WALL ( 120 calls) cdiaghg:chol : 0.26s CPU 0.25s WALL ( 620 calls) cdiaghg:inve : 0.18s CPU 0.16s WALL ( 620 calls) cdiaghg:para : 0.23s CPU 0.26s WALL ( 1240 calls) Called by h_psi: h_psi:vloc : 6.65s CPU 6.71s WALL ( 632 calls) h_psi:vnl : 1.43s CPU 1.48s WALL ( 632 calls) add_vuspsi : 0.71s CPU 0.76s WALL ( 632 calls) General routines calbec : 0.96s CPU 0.95s WALL ( 752 calls) fft : 0.10s CPU 0.10s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 7.26s CPU 7.35s WALL ( 90632 calls) interpolate : 0.04s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 2.91s CPU 2.94s WALL ( 91041 calls) PWSCF : 23.07s CPU 24.48s WALL This run was terminated on: 13:55:37 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=