Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:46: 8 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 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 44 44 12 2410 2410 348 Max 49 49 13 2416 2416 355 Sum 1597 1597 437 86855 86855 12663 bravais-lattice index = 14 lattice parameter (alat) = 7.8934 a.u. unit-cell volume = 898.8301 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.893385 celldm(2)= 1.000000 celldm(3)= 1.827627 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 1.827627 ) 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 0.547157 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Br 7.00 79.90400 Br( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 0.1823858), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1823858), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1823858), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1823858), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1823858), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1823858), 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: 86855 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 610, 38) NL pseudopotentials 0.48 Mb ( 305, 104) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2412) G-vector shells 0.01 Mb ( 1127) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 610, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.12 Mb ( 104, 2, 38) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 29.96176, renormalised to 30.00000 Starting wfc are 34 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.0 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 4.0 secs total energy = -147.81761454 Ry Harris-Foulkes estimate = -148.19032828 Ry estimated scf accuracy < 0.46882218 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 3.7 total cpu time spent up to now is 6.0 secs total energy = -147.42548635 Ry Harris-Foulkes estimate = -148.39823439 Ry estimated scf accuracy < 3.07641205 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 2.9 total cpu time spent up to now is 7.7 secs total energy = -148.04182107 Ry Harris-Foulkes estimate = -148.07026885 Ry estimated scf accuracy < 0.10139406 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 1.9 total cpu time spent up to now is 9.1 secs total energy = -148.03847168 Ry Harris-Foulkes estimate = -148.04727432 Ry estimated scf accuracy < 0.02598820 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-05, avg # of iterations = 3.5 total cpu time spent up to now is 10.7 secs total energy = -148.04078090 Ry Harris-Foulkes estimate = -148.04142917 Ry estimated scf accuracy < 0.00128908 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-06, avg # of iterations = 5.4 total cpu time spent up to now is 12.7 secs total energy = -148.04115807 Ry Harris-Foulkes estimate = -148.04120636 Ry estimated scf accuracy < 0.00017113 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 2.1 total cpu time spent up to now is 14.3 secs total energy = -148.04115897 Ry Harris-Foulkes estimate = -148.04117738 Ry estimated scf accuracy < 0.00003709 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.2 total cpu time spent up to now is 16.0 secs total energy = -148.04116898 Ry Harris-Foulkes estimate = -148.04116984 Ry estimated scf accuracy < 0.00000296 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-09, avg # of iterations = 3.0 total cpu time spent up to now is 17.7 secs total energy = -148.04116972 Ry Harris-Foulkes estimate = -148.04116977 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-10, avg # of iterations = 3.4 total cpu time spent up to now is 19.7 secs total energy = -148.04116978 Ry Harris-Foulkes estimate = -148.04116979 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 2.1 total cpu time spent up to now is 21.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10889 PWs) bands (ev): -18.5839 -18.5839 -15.9830 -15.9830 -13.0829 -13.0829 -10.9705 -10.9705 -4.7898 -4.7898 -3.4790 -3.4790 -3.2959 -3.2959 -2.0749 -2.0749 -0.5345 -0.5345 -0.0389 -0.0389 0.2754 0.2754 0.4935 0.4935 0.6741 0.6741 1.5487 1.5487 1.9018 1.9018 4.5976 4.5976 6.7283 6.7283 7.5365 7.5365 8.9736 8.9736 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 0.1824 ( 10861 PWs) bands (ev): -18.5831 -18.5831 -15.9828 -15.9828 -13.1142 -13.1142 -10.9026 -10.9026 -4.8360 -4.8360 -3.6315 -3.6315 -3.2930 -3.2930 -2.3632 -2.3632 -0.0261 -0.0261 0.3152 0.3152 0.3556 0.3556 0.4666 0.4666 0.5562 0.5562 1.6613 1.6613 2.0083 2.0083 3.7786 3.7786 7.1660 7.1660 7.5881 7.5881 8.6463 8.6463 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 0.2000-0.0000 ( 10853 PWs) bands (ev): -18.5568 -18.5568 -16.0043 -16.0043 -13.0619 -13.0619 -10.9436 -10.9436 -4.8016 -4.8016 -3.5089 -3.5089 -3.2667 -3.2667 -2.0054 -2.0054 -0.5894 -0.5894 -0.3258 -0.3258 0.0571 0.0571 0.3216 0.3216 0.5438 0.5438 1.3966 1.3966 1.8440 1.8440 4.5854 4.5854 7.4100 7.4100 8.1162 8.1162 9.5142 9.5142 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 0.2000 0.1824 ( 10846 PWs) bands (ev): -18.5561 -18.5561 -16.0042 -16.0042 -13.0911 -13.0911 -10.8809 -10.8809 -4.8285 -4.8285 -3.6035 -3.6035 -3.2683 -3.2683 -2.4341 -2.4341 -0.2682 -0.2682 0.1327 0.1327 0.1737 0.1737 0.3779 0.3779 0.4753 0.4753 1.4621 1.4621 1.9333 1.9333 3.8589 3.8589 7.7374 7.7374 8.1974 8.1974 8.9271 8.9271 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 0.4000-0.0000 ( 10914 PWs) bands (ev): -18.5117 -18.5117 -16.0403 -16.0403 -13.0275 -13.0275 -10.8993 -10.8993 -4.8380 -4.8380 -3.6015 -3.6015 -3.1118 -3.1118 -1.8870 -1.8870 -0.8813 -0.8813 -0.6376 -0.6376 -0.2771 -0.2771 0.0279 0.0279 0.4990 0.4990 1.0902 1.0902 1.8648 1.8648 4.5613 4.5613 8.6597 8.6597 8.8018 8.8018 8.8885 8.8885 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 0.4000 0.1824 ( 10870 PWs) bands (ev): -18.5110 -18.5110 -16.0402 -16.0402 -13.0531 -13.0531 -10.8453 -10.8453 -4.8337 -4.8337 -3.5950 -3.5950 -3.1162 -3.1162 -2.5746 -2.5746 -0.6983 -0.6983 -0.2073 -0.2073 -0.1556 -0.1556 0.3393 0.3393 0.4780 0.4780 1.0933 1.0933 1.9471 1.9471 3.9553 3.9553 8.2545 8.2545 9.0171 9.0171 9.4525 9.4525 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 = 0.2000 0.2000-0.0000 ( 10850 PWs) bands (ev): -18.5367 -18.5367 -16.0088 -16.0088 -13.0406 -13.0406 -10.9181 -10.9181 -4.8550 -4.8550 -3.5871 -3.5871 -3.3318 -3.3318 -1.9447 -1.9447 -0.6172 -0.6172 -0.4878 -0.4878 -0.0956 -0.0956 0.2113 0.2113 0.5991 0.5991 1.3134 1.3134 1.6584 1.6584 4.5927 4.5927 7.9791 7.9791 8.8308 8.8308 9.8694 9.8704 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 = 0.2000 0.2000 0.1824 ( 10844 PWs) bands (ev): -18.5360 -18.5360 -16.0087 -16.0087 -13.0684 -13.0684 -10.8586 -10.8586 -4.8689 -4.8689 -3.6488 -3.6488 -3.3267 -3.3267 -2.4709 -2.4709 -0.3788 -0.3788 -0.1613 -0.1613 0.0816 0.0816 0.4550 0.4550 0.5334 0.5334 1.4078 1.4078 1.7247 1.7247 3.8986 3.8986 8.3534 8.3534 8.8977 8.8977 9.3500 9.3500 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 = 0.2000 0.4000-0.0000 ( 10878 PWs) bands (ev): -18.5037 -18.5037 -16.0167 -16.0167 -13.0058 -13.0058 -10.8759 -10.8759 -4.9513 -4.9513 -3.7020 -3.7020 -3.4361 -3.4361 -1.9028 -1.9028 -0.7513 -0.7513 -0.6105 -0.6105 -0.2078 -0.2078 0.2207 0.2207 0.4564 0.4564 1.0425 1.0425 1.5575 1.5575 4.6027 4.6027 8.6412 8.6412 9.1212 9.1212 9.5470 9.5471 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 = 0.2000 0.4000 0.1824 ( 10854 PWs) bands (ev): -18.5030 -18.5030 -16.0167 -16.0167 -13.0312 -13.0312 -10.8222 -10.8222 -4.9471 -4.9471 -3.6922 -3.6922 -3.4419 -3.4419 -2.5676 -2.5676 -0.6479 -0.6479 -0.1643 -0.1643 0.0526 0.0526 0.3253 0.3253 0.4896 0.4896 1.1164 1.1164 1.6703 1.6703 3.9622 3.9622 8.6916 8.6916 9.1211 9.1211 9.2580 9.2580 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 = 0.4000 0.4000-0.0000 ( 10848 PWs) bands (ev): -18.4907 -18.4907 -15.9779 -15.9779 -12.9702 -12.9702 -10.8374 -10.8374 -5.1611 -5.1611 -4.0613 -4.0613 -3.5663 -3.5663 -1.9157 -1.9157 -0.6905 -0.6905 -0.5490 -0.5490 -0.3762 -0.3762 0.5077 0.5077 0.7184 0.7184 0.8948 0.8948 1.1953 1.1953 4.6653 4.6653 8.0098 8.0098 9.2095 9.2095 9.2382 9.2382 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 = 0.4000 0.4000 0.1824 ( 10884 PWs) bands (ev): -18.4901 -18.4901 -15.9779 -15.9779 -12.9951 -12.9951 -10.7842 -10.7842 -5.1584 -5.1584 -4.0515 -4.0515 -3.5692 -3.5692 -2.5515 -2.5515 -0.6994 -0.6994 -0.4161 -0.4161 0.3868 0.3868 0.4910 0.4910 0.6715 0.6715 1.0846 1.0846 1.3618 1.3618 3.9660 3.9660 8.4281 8.4281 8.6000 8.6000 8.6967 8.6967 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 2.7705 ev ! total energy = -148.04116978 Ry Harris-Foulkes estimate = -148.04116979 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -62.23076481 Ry hartree contribution = 43.46775051 Ry xc contribution = -33.22656327 Ry ewald contribution = -96.05159222 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CsBr2F.save init_run : 0.87s CPU 1.07s WALL ( 1 calls) electrons : 18.26s CPU 19.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.54s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 14.85s CPU 15.59s WALL ( 11 calls) sum_band : 2.18s CPU 2.21s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.20s CPU 1.21s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 276 calls) cegterg : 13.38s CPU 13.48s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.05s WALL ( 132 calls) addusdens : 0.12s CPU 0.13s WALL ( 11 calls) Called by *egterg: h_psi : 10.06s CPU 10.14s WALL ( 573 calls) s_psi : 0.24s CPU 0.24s WALL ( 573 calls) g_psi : 0.03s CPU 0.03s WALL ( 429 calls) cdiaghg : 2.09s CPU 2.03s WALL ( 561 calls) cegterg:over : 0.48s CPU 0.43s WALL ( 429 calls) cegterg:upda : 0.43s CPU 0.48s WALL ( 429 calls) cegterg:last : 0.14s CPU 0.13s WALL ( 132 calls) cdiaghg:chol : 0.14s CPU 0.13s WALL ( 561 calls) cdiaghg:inve : 0.06s CPU 0.05s WALL ( 561 calls) cdiaghg:para : 0.16s CPU 0.13s WALL ( 1122 calls) Called by h_psi: h_psi:vloc : 9.02s CPU 9.08s WALL ( 573 calls) h_psi:vnl : 1.01s CPU 1.00s WALL ( 573 calls) add_vuspsi : 0.51s CPU 0.52s WALL ( 573 calls) General routines calbec : 0.64s CPU 0.63s WALL ( 705 calls) fft : 0.08s CPU 0.07s WALL ( 224 calls) fftw : 10.26s CPU 10.30s WALL ( 61928 calls) Parallel routines fft_scatter : 3.71s CPU 3.72s WALL ( 62152 calls) PWSCF : 20.77s CPU 25.34s WALL This run was terminated on: 15:46:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=