Program PWSCF v.5.4.0 starts on 11Feb2017 at 4: 5:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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 band group 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 155 155 42 4867 4867 693 Max 156 156 44 4870 4870 694 Sum 5587 5587 1519 175277 175277 24979 bravais-lattice index = 14 lattice parameter (alat) = 14.0085 a.u. unit-cell volume = 1241.4902 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 14.008539 celldm(2)= 1.000000 celldm(3)= 0.521476 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 0.521476 ) 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 1.917635 ) PseudoPot. # 1 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. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Br 7.00 79.90400 Br( 1.00) Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 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'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2739478), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5478956), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8218434), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2739478), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5478956), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8218434), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2739478), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5478956), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8218434), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2739478), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5478956), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8218434), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 175277 G-vectors FFT dimensions: ( 96, 96, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 1250, 62) NL pseudopotentials 1.87 Mb ( 625, 196) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 4869) G-vector shells 0.02 Mb ( 2155) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.73 Mb ( 1250, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.37 Mb ( 196, 2, 62) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.95387, renormalised to 52.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 15.7 secs total energy = -237.75216052 Ry Harris-Foulkes estimate = -241.62488185 Ry estimated scf accuracy < 4.92148812 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-03, avg # of iterations = 4.1 total cpu time spent up to now is 25.5 secs total energy = -236.08616145 Ry Harris-Foulkes estimate = -244.18224023 Ry estimated scf accuracy < 23.46462528 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-03, avg # of iterations = 3.1 total cpu time spent up to now is 35.1 secs total energy = -240.45120216 Ry Harris-Foulkes estimate = -240.56035459 Ry estimated scf accuracy < 0.51589720 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-04, avg # of iterations = 1.2 total cpu time spent up to now is 42.6 secs total energy = -240.43726078 Ry Harris-Foulkes estimate = -240.46748822 Ry estimated scf accuracy < 0.26771860 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 49.8 secs total energy = -240.35369821 Ry Harris-Foulkes estimate = -240.43966287 Ry estimated scf accuracy < 0.18938291 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 3.5 total cpu time spent up to now is 58.3 secs total energy = -240.38144725 Ry Harris-Foulkes estimate = -240.38239926 Ry estimated scf accuracy < 0.00303105 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-06, avg # of iterations = 4.6 total cpu time spent up to now is 67.7 secs total energy = -240.38191754 Ry Harris-Foulkes estimate = -240.38205623 Ry estimated scf accuracy < 0.00058815 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 2.8 total cpu time spent up to now is 76.1 secs total energy = -240.38203953 Ry Harris-Foulkes estimate = -240.38206258 Ry estimated scf accuracy < 0.00005172 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 84.1 secs total energy = -240.38204400 Ry Harris-Foulkes estimate = -240.38205022 Ry estimated scf accuracy < 0.00001220 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 2.3 total cpu time spent up to now is 92.1 secs total energy = -240.38204653 Ry Harris-Foulkes estimate = -240.38204690 Ry estimated scf accuracy < 0.00000107 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 2.2 total cpu time spent up to now is 100.2 secs total energy = -240.38204673 Ry Harris-Foulkes estimate = -240.38204674 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-11, avg # of iterations = 3.0 total cpu time spent up to now is 110.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21935 PWs) bands (ev): -42.4983 -42.4983 -42.4902 -42.4902 -42.4902 -42.4902 -41.8270 -41.8270 -41.7831 -41.7831 -41.7831 -41.7831 -41.4608 -41.4608 -41.4606 -41.4606 -41.4606 -41.4606 -41.3333 -41.3333 -13.1766 -13.1766 -8.7954 -8.7954 -8.7922 -8.7922 -8.7922 -8.7922 -1.9648 -1.9648 -1.7022 -1.7022 -0.5839 -0.5839 0.3082 0.3082 1.3135 1.3135 1.3496 1.3496 1.3548 1.3548 1.4131 1.4131 1.8383 1.8383 1.8383 1.8383 1.8481 1.8481 1.8689 1.8689 3.7072 3.7072 5.0024 5.0024 6.3497 6.3497 6.3555 6.3555 7.1759 7.1759 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 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 0.2739 ( 21917 PWs) bands (ev): -42.4982 -42.4982 -42.4901 -42.4901 -42.4901 -42.4901 -41.8265 -41.8265 -41.7829 -41.7829 -41.7829 -41.7829 -41.4609 -41.4609 -41.4605 -41.4605 -41.4605 -41.4605 -41.3334 -41.3334 -13.1419 -13.1419 -8.8125 -8.8125 -8.8125 -8.8125 -8.8097 -8.8097 -1.9059 -1.9059 -1.6220 -1.6220 -1.0247 -1.0247 0.4333 0.4333 1.0720 1.0720 1.3701 1.3701 1.3991 1.4000 1.4669 1.4669 1.8276 1.8276 1.8314 1.8323 1.8879 1.8879 1.9009 1.9028 4.2402 4.2402 5.4500 5.4500 6.3927 6.3927 6.5141 6.5141 6.5197 6.5203 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 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 0.5479 ( 21936 PWs) bands (ev): -42.4980 -42.4980 -42.4900 -42.4900 -42.4900 -42.4900 -41.8255 -41.8255 -41.7825 -41.7825 -41.7825 -41.7825 -41.4612 -41.4612 -41.4605 -41.4605 -41.4605 -41.4605 -41.3337 -41.3337 -13.0614 -13.0614 -8.8575 -8.8575 -8.8575 -8.8575 -8.8420 -8.8420 -1.9901 -1.9901 -1.5719 -1.5719 -1.4226 -1.4226 0.6720 0.6720 0.7696 0.7696 1.4631 1.4631 1.4824 1.4834 1.5938 1.5938 1.8374 1.8374 1.8381 1.8395 1.9472 1.9472 1.9549 1.9574 4.7751 4.7751 5.4858 5.4858 6.5080 6.5080 6.5884 6.5884 6.6108 6.6110 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 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 0.8218 ( 21906 PWs) bands (ev): -42.4978 -42.4978 -42.4898 -42.4898 -42.4898 -42.4898 -41.8247 -41.8247 -41.7822 -41.7822 -41.7822 -41.7822 -41.4614 -41.4614 -41.4605 -41.4605 -41.4605 -41.4605 -41.3339 -41.3339 -12.9944 -12.9944 -8.8932 -8.8932 -8.8932 -8.8932 -8.8680 -8.8680 -2.4485 -2.4485 -1.4806 -1.4806 -1.2371 -1.2371 0.4382 0.4382 1.1506 1.1506 1.5073 1.5074 1.5074 1.5074 1.7023 1.7023 1.8564 1.8569 1.8569 1.8576 1.9965 1.9965 2.0011 2.0025 3.9468 3.9468 6.0274 6.0274 6.0964 6.0965 6.3949 6.3949 6.8219 6.8231 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 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 0.2887-0.0000 ( 21947 PWs) bands (ev): -42.4979 -42.4979 -42.4906 -42.4906 -42.4902 -42.4902 -41.8272 -41.8272 -41.7831 -41.7831 -41.7829 -41.7829 -41.4615 -41.4615 -41.4606 -41.4606 -41.4599 -41.4599 -41.3333 -41.3333 -13.1764 -13.1764 -8.8282 -8.8282 -8.7925 -8.7925 -8.7620 -8.7620 -1.9155 -1.9155 -1.6370 -1.6370 -0.5709 -0.5709 0.4253 0.4253 1.0708 1.0708 1.2019 1.2019 1.3754 1.3754 1.4087 1.4087 1.5475 1.5475 1.7618 1.7618 1.8341 1.8341 1.8886 1.8886 4.2360 4.2360 5.1452 5.1452 6.1800 6.1800 6.7451 6.7451 7.3396 7.3396 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 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 0.2887 0.2739 ( 21932 PWs) bands (ev): -42.4978 -42.4978 -42.4905 -42.4905 -42.4901 -42.4901 -41.8268 -41.8268 -41.7829 -41.7829 -41.7827 -41.7827 -41.4614 -41.4614 -41.4605 -41.4605 -41.4601 -41.4601 -41.3334 -41.3334 -13.1417 -13.1417 -8.8446 -8.8446 -8.8127 -8.8127 -8.7796 -8.7796 -1.8687 -1.8682 -1.5720 -1.5719 -1.0211 -1.0200 0.5336 0.5338 1.0539 1.0549 1.2175 1.2201 1.2629 1.2635 1.4505 1.4505 1.7216 1.7226 1.7566 1.7567 1.8474 1.8480 1.9287 1.9297 4.6038 4.6043 5.4800 5.4810 6.1076 6.1138 6.8043 6.8044 7.0369 7.0387 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 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 0.2887 0.5479 ( 21902 PWs) bands (ev): -42.4976 -42.4976 -42.4903 -42.4903 -42.4900 -42.4900 -41.8257 -41.8257 -41.7825 -41.7825 -41.7823 -41.7823 -41.4612 -41.4612 -41.4605 -41.4605 -41.4605 -41.4605 -41.3337 -41.3337 -13.0613 -13.0613 -8.8818 -8.8818 -8.8576 -8.8576 -8.8183 -8.8183 -1.9962 -1.9954 -1.5670 -1.5660 -1.4090 -1.4090 0.7766 0.7768 0.8607 0.8610 1.3694 1.3702 1.3982 1.3999 1.5498 1.5500 1.7320 1.7320 1.8737 1.8739 1.8886 1.8894 2.0084 2.0095 4.9381 4.9382 5.4300 5.4323 6.0635 6.0684 6.5872 6.5884 6.6827 6.7053 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 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 0.2887 0.8218 ( 21933 PWs) bands (ev): -42.4974 -42.4974 -42.4902 -42.4902 -42.4898 -42.4898 -41.8249 -41.8249 -41.7822 -41.7822 -41.7820 -41.7820 -41.4613 -41.4613 -41.4606 -41.4606 -41.4605 -41.4605 -41.3339 -41.3339 -12.9944 -12.9944 -8.9121 -8.9121 -8.8932 -8.8932 -8.8485 -8.8485 -2.4606 -2.4605 -1.5061 -1.5060 -1.2661 -1.2661 0.6672 0.6673 1.1920 1.1924 1.4778 1.4780 1.5215 1.5217 1.6480 1.6490 1.6570 1.6571 1.9193 1.9195 1.9630 1.9634 2.0722 2.0727 4.3158 4.3158 5.3501 5.3503 6.1196 6.1199 6.2921 6.2934 6.4218 6.4231 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 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 = 0.0000-0.5774 0.0000 ( 21898 PWs) bands (ev): -42.4975 -42.4975 -42.4910 -42.4910 -42.4902 -42.4902 -41.8275 -41.8275 -41.7831 -41.7831 -41.7826 -41.7826 -41.4618 -41.4618 -41.4606 -41.4606 -41.4596 -41.4596 -41.3333 -41.3333 -13.1762 -13.1762 -8.8432 -8.8432 -8.7928 -8.7928 -8.7497 -8.7497 -1.8678 -1.8678 -1.5584 -1.5584 -0.5566 -0.5566 0.5860 0.5860 0.8470 0.8470 1.0887 1.0887 1.2196 1.2196 1.3800 1.3800 1.4372 1.4372 1.6622 1.6622 1.8300 1.8300 1.9202 1.9202 4.8728 4.8728 5.1225 5.1225 6.1805 6.1805 7.1187 7.1187 7.3484 7.3484 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 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 = 0.0000-0.5774 0.2739 ( 21910 PWs) bands (ev): -42.4974 -42.4974 -42.4910 -42.4910 -42.4901 -42.4901 -41.8270 -41.8270 -41.7829 -41.7829 -41.7825 -41.7825 -41.4616 -41.4616 -41.4605 -41.4605 -41.4598 -41.4598 -41.3334 -41.3334 -13.1415 -13.1415 -8.8590 -8.8590 -8.8130 -8.8130 -8.7672 -8.7672 -1.8317 -1.8307 -1.5138 -1.5134 -1.0217 -1.0189 0.6915 0.6931 0.8923 0.8959 1.1631 1.1635 1.2163 1.2199 1.4193 1.4197 1.4995 1.5027 1.6719 1.6756 1.8568 1.8570 1.9638 1.9646 5.1384 5.1495 5.2892 5.3043 6.2077 6.2193 6.8911 6.9156 7.2077 7.2112 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 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 = 0.0000-0.5774 0.5479 ( 21924 PWs) bands (ev): -42.4971 -42.4971 -42.4908 -42.4908 -42.4900 -42.4900 -41.8260 -41.8260 -41.7825 -41.7825 -41.7821 -41.7821 -41.4613 -41.4613 -41.4605 -41.4605 -41.4604 -41.4604 -41.3337 -41.3337 -13.0612 -13.0612 -8.8946 -8.8946 -8.8577 -8.8577 -8.8061 -8.8060 -2.0006 -1.9989 -1.5623 -1.5601 -1.3988 -1.3988 0.9077 0.9088 1.0315 1.0390 1.2427 1.2497 1.3364 1.3372 1.5147 1.5160 1.5330 1.5358 1.7964 1.8032 1.9205 1.9207 2.0585 2.0595 5.1085 5.1093 5.3948 5.3989 5.9886 5.9975 6.4015 6.4185 6.6992 6.6993 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 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 = 0.0000-0.5774 0.8218 ( 21932 PWs) bands (ev): -42.4969 -42.4969 -42.4906 -42.4906 -42.4898 -42.4898 -41.8251 -41.8251 -41.7822 -41.7822 -41.7818 -41.7818 -41.4611 -41.4611 -41.4608 -41.4608 -41.4605 -41.4605 -41.3339 -41.3339 -12.9944 -12.9944 -8.9231 -8.9231 -8.8931 -8.8931 -8.8368 -8.8368 -2.4724 -2.4722 -1.5323 -1.5319 -1.2896 -1.2896 1.0535 1.0541 1.1977 1.1989 1.3681 1.3690 1.4464 1.4467 1.4795 1.4819 1.6345 1.6349 1.9717 1.9748 1.9805 1.9807 2.1293 2.1298 4.4856 4.4858 5.2663 5.2671 5.9244 5.9286 6.0552 6.0575 6.2341 6.2342 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 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 = 0.2500 0.4330-0.0000 ( 21879 PWs) bands (ev): -42.4975 -42.4975 -42.4910 -42.4910 -42.4902 -42.4902 -41.8275 -41.8275 -41.7831 -41.7831 -41.7826 -41.7826 -41.4618 -41.4618 -41.4606 -41.4606 -41.4596 -41.4596 -41.3333 -41.3333 -13.1762 -13.1762 -8.8439 -8.8439 -8.7912 -8.7912 -8.7506 -8.7505 -1.8704 -1.8505 -1.5812 -1.5562 -0.5577 -0.5562 0.5939 0.5956 0.8739 0.8760 0.9781 0.9814 1.3145 1.3200 1.4377 1.4457 1.4514 1.4535 1.6415 1.6415 1.8051 1.8104 1.8416 1.8416 4.8769 4.8812 5.2660 5.2699 6.0470 6.0590 7.0639 7.0995 7.1774 7.1945 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 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 = 0.2500 0.4330 0.2739 ( 21905 PWs) bands (ev): -42.4974 -42.4974 -42.4909 -42.4909 -42.4902 -42.4902 -41.8270 -41.8270 -41.7829 -41.7829 -41.7825 -41.7825 -41.4616 -41.4616 -41.4606 -41.4606 -41.4598 -41.4598 -41.3334 -41.3334 -13.1415 -13.1415 -8.8596 -8.8596 -8.8117 -8.8117 -8.7679 -8.7678 -1.8355 -1.8195 -1.5294 -1.5083 -1.0210 -1.0186 0.6813 0.6834 0.9785 0.9817 0.9909 0.9947 1.3255 1.3320 1.3888 1.3939 1.6027 1.6198 1.6443 1.6464 1.8410 1.8429 1.8974 1.9025 5.0882 5.0952 5.4696 5.4764 6.0657 6.0804 6.8705 6.9008 7.1760 7.2125 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 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 = 0.2500 0.4330 0.5479 ( 21908 PWs) bands (ev): -42.4971 -42.4971 -42.4908 -42.4908 -42.4900 -42.4900 -41.8259 -41.8259 -41.7825 -41.7825 -41.7821 -41.7821 -41.4613 -41.4613 -41.4605 -41.4605 -41.4604 -41.4604 -41.3337 -41.3337 -13.0612 -13.0612 -8.8949 -8.8949 -8.8572 -8.8572 -8.8063 -8.8063 -2.0011 -1.9990 -1.5656 -1.5561 -1.4050 -1.3912 0.9024 0.9045 1.0035 1.0036 1.2292 1.2356 1.3733 1.3878 1.4879 1.4908 1.6445 1.6519 1.7584 1.7721 1.8744 1.8755 2.0524 2.0598 5.1273 5.1294 5.4077 5.4086 5.9003 5.9016 6.3594 6.3698 6.8468 6.8796 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 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 = 0.2500 0.4330 0.8218 ( 21937 PWs) bands (ev): -42.4969 -42.4969 -42.4906 -42.4906 -42.4899 -42.4899 -41.8251 -41.8251 -41.7822 -41.7822 -41.7818 -41.7818 -41.4611 -41.4611 -41.4608 -41.4608 -41.4605 -41.4605 -41.3339 -41.3339 -12.9944 -12.9944 -8.9231 -8.9231 -8.8932 -8.8932 -8.8367 -8.8367 -2.4724 -2.4722 -1.5322 -1.5248 -1.2994 -1.2896 0.9929 1.0044 1.2392 1.2466 1.4335 1.4359 1.4543 1.4569 1.5135 1.5197 1.6621 1.6694 1.8603 1.8644 1.8661 1.8709 2.1926 2.2008 4.7365 4.7377 5.0205 5.0209 5.7652 5.7667 5.9572 5.9572 6.5341 6.5435 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 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 2.6974 ev ! total energy = -240.38204674 Ry Harris-Foulkes estimate = -240.38204674 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.26293114 Ry hartree contribution = 67.94252639 Ry xc contribution = -62.73265104 Ry ewald contribution = -118.32899095 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Li10BrN3.save init_run : 12.16s CPU 6.69s WALL ( 1 calls) electrons : 182.26s CPU 102.37s WALL ( 1 calls) Called by init_run: wfcinit : 11.07s CPU 6.03s WALL ( 1 calls) potinit : 0.34s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 146.07s CPU 83.82s WALL ( 12 calls) sum_band : 34.56s CPU 17.68s WALL ( 12 calls) v_of_rho : 0.34s CPU 0.17s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.32s CPU 0.16s WALL ( 13 calls) newd : 0.97s CPU 0.51s WALL ( 13 calls) mix_rho : 0.28s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.06s CPU 0.54s WALL ( 400 calls) cegterg : 139.64s CPU 80.48s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.39s WALL ( 192 calls) addusdens : 0.88s CPU 0.45s WALL ( 12 calls) Called by *egterg: h_psi : 120.62s CPU 65.90s WALL ( 727 calls) s_psi : 5.40s CPU 3.33s WALL ( 727 calls) g_psi : 0.31s CPU 0.15s WALL ( 519 calls) cdiaghg : 7.07s CPU 5.72s WALL ( 711 calls) cegterg:over : 3.78s CPU 3.02s WALL ( 519 calls) cegterg:upda : 4.68s CPU 3.08s WALL ( 519 calls) cegterg:last : 1.02s CPU 0.98s WALL ( 192 calls) cdiaghg:chol : 0.44s CPU 0.34s WALL ( 711 calls) cdiaghg:inve : 0.22s CPU 0.20s WALL ( 711 calls) cdiaghg:para : 0.39s CPU 0.34s WALL ( 1422 calls) Called by h_psi: h_psi:vloc : 107.80s CPU 58.12s WALL ( 727 calls) h_psi:vnl : 12.33s CPU 7.51s WALL ( 727 calls) add_vuspsi : 5.95s CPU 3.59s WALL ( 727 calls) General routines calbec : 9.39s CPU 5.45s WALL ( 919 calls) fft : 0.62s CPU 0.30s WALL ( 243 calls) fftw : 127.26s CPU 67.62s WALL ( 152956 calls) Parallel routines fft_scatter : 46.84s CPU 26.00s WALL ( 153199 calls) PWSCF : 3m18.86s CPU 1m55.08s WALL This run was terminated on: 4: 7:29 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=