Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 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 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 103 83 22 6592 4881 675 Max 104 84 23 6597 4903 682 Sum 3709 3021 815 237389 176053 24431 bravais-lattice index = 14 lattice parameter (alat) = 13.4076 a.u. unit-cell volume = 3687.8827 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.407606 celldm(2)= 1.060606 celldm(3)= 1.451868 celldm(4)= 0.112336 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 1.060606 0.000000 ) a(3) = ( 0.000000 0.163097 1.442678 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.942857 -0.106592 ) b(3) = ( 0.000000 0.000000 0.693156 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0815486 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7213388 ) isym = 3 inversion 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 inv. 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0815486 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7213388 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2310519), wk = 0.0740741 k( 3) = ( 0.0000000 0.3142857 -0.0355305), wk = 0.0740741 k( 4) = ( 0.0000000 0.3142857 0.1955213), wk = 0.0740741 k( 5) = ( 0.0000000 0.3142857 -0.2665824), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.2310519), wk = 0.1481481 k( 8) = ( 0.3333333 0.3142857 -0.0355305), wk = 0.1481481 k( 9) = ( 0.3333333 0.3142857 0.1955213), wk = 0.1481481 k( 10) = ( 0.3333333 0.3142857 -0.2665824), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 237389 G-vectors FFT dimensions: ( 72, 72, 100) Smooth grid: 176053 G-vectors FFT dimensions: ( 64, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.20 Mb ( 1242, 116) NL pseudopotentials 2.88 Mb ( 621, 304) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.05 Mb ( 6597) G-vector shells 0.05 Mb ( 6374) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.79 Mb ( 1242, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.08 Mb ( 304, 2, 116) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 95.99065, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 64.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 3.6 total cpu time spent up to now is 23.9 secs total energy = -379.29264334 Ry Harris-Foulkes estimate = -379.46528551 Ry estimated scf accuracy < 0.34220103 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 6.5 total cpu time spent up to now is 36.5 secs total energy = -379.34910903 Ry Harris-Foulkes estimate = -379.38901817 Ry estimated scf accuracy < 0.07079885 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 4.3 total cpu time spent up to now is 47.5 secs total energy = -379.36692293 Ry Harris-Foulkes estimate = -379.37368704 Ry estimated scf accuracy < 0.01410300 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 3.7 total cpu time spent up to now is 57.9 secs total energy = -379.37031065 Ry Harris-Foulkes estimate = -379.37077929 Ry estimated scf accuracy < 0.00135843 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.2 total cpu time spent up to now is 67.9 secs total energy = -379.37059395 Ry Harris-Foulkes estimate = -379.37062005 Ry estimated scf accuracy < 0.00006197 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 77.2 secs total energy = -379.37060971 Ry Harris-Foulkes estimate = -379.37060911 Ry estimated scf accuracy < 0.00000155 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 86.5 secs total energy = -379.37061020 Ry Harris-Foulkes estimate = -379.37061017 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 95.8 secs total energy = -379.37061025 Ry Harris-Foulkes estimate = -379.37061024 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 105.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21991 PWs) bands (ev): -14.1030 -14.1030 -14.0318 -14.0318 -13.6177 -13.6177 -13.5639 -13.5639 -12.7056 -12.7056 -12.6478 -12.6478 -12.6178 -12.6178 -12.6060 -12.6060 -12.4579 -12.4579 -12.4244 -12.4244 -12.4090 -12.4090 -12.4014 -12.4014 -4.3369 -4.3369 -4.3094 -4.3094 -4.3022 -4.3022 -4.2741 -4.2741 -2.8798 -2.8798 -2.7452 -2.7452 -2.4765 -2.4765 -2.3843 -2.3843 -2.2719 -2.2719 -2.2457 -2.2457 -1.8275 -1.8275 -1.7217 -1.7217 -1.6190 -1.6190 -1.5713 -1.5713 -1.5626 -1.5626 -1.3800 -1.3800 -1.3042 -1.3042 -0.9557 -0.9557 -0.9184 -0.9184 -0.7335 -0.7335 -0.6684 -0.6684 -0.5598 -0.5598 -0.5481 -0.5481 -0.2602 -0.2602 -0.2245 -0.2245 -0.1004 -0.1004 0.0117 0.0117 0.0186 0.0186 0.0895 0.0895 0.0961 0.0961 0.2148 0.2148 0.2681 0.2681 0.3806 0.3806 0.4369 0.4369 0.5553 0.5553 0.6261 0.6261 4.7639 4.7639 5.3542 5.3542 5.4586 5.4586 5.8273 5.8273 6.0290 6.0290 6.0753 6.0753 6.8930 6.8931 6.9538 6.9538 7.0285 7.0285 7.3262 7.3263 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2311 ( 21947 PWs) bands (ev): -14.0865 -14.0865 -14.0511 -14.0511 -13.6029 -13.6029 -13.5762 -13.5762 -12.6972 -12.6972 -12.6723 -12.6723 -12.6056 -12.6056 -12.6038 -12.6038 -12.4457 -12.4457 -12.4220 -12.4220 -12.4175 -12.4175 -12.4052 -12.4052 -4.3246 -4.3246 -4.3110 -4.3110 -4.3059 -4.3059 -4.2910 -4.2910 -2.8508 -2.8508 -2.7829 -2.7829 -2.4480 -2.4480 -2.3985 -2.3985 -2.2903 -2.2903 -2.2671 -2.2671 -1.7644 -1.7644 -1.7067 -1.7067 -1.6478 -1.6478 -1.5933 -1.5933 -1.5152 -1.5152 -1.4230 -1.4230 -1.2211 -1.2211 -1.0673 -1.0673 -0.8579 -0.8579 -0.7278 -0.7278 -0.6325 -0.6325 -0.6116 -0.6116 -0.3639 -0.3639 -0.2461 -0.2461 -0.1818 -0.1818 -0.1302 -0.1302 -0.0522 -0.0522 -0.0136 -0.0136 0.0694 0.0694 0.0986 0.0986 0.1948 0.1948 0.2076 0.2076 0.3649 0.3649 0.4196 0.4196 0.5298 0.5298 0.5749 0.5749 5.0799 5.0799 5.4188 5.4188 5.5228 5.5228 5.6732 5.6732 6.0283 6.0283 6.0552 6.0552 6.9192 6.9192 6.9285 6.9285 7.0568 7.0568 7.1633 7.1634 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3143-0.0355 ( 22008 PWs) bands (ev): -14.0921 -14.0921 -14.0252 -14.0252 -13.6166 -13.6166 -13.5652 -13.5652 -12.7729 -12.7729 -12.6620 -12.6620 -12.6159 -12.6159 -12.5571 -12.5571 -12.4532 -12.4532 -12.4315 -12.4315 -12.4240 -12.4240 -12.3826 -12.3826 -4.3152 -4.3152 -4.2586 -4.2586 -4.2443 -4.2443 -4.2304 -4.2304 -2.8180 -2.8180 -2.6783 -2.6783 -2.4441 -2.4441 -2.4282 -2.4282 -2.3404 -2.3404 -2.3207 -2.3207 -1.7832 -1.7832 -1.7345 -1.7345 -1.6110 -1.6110 -1.5717 -1.5717 -1.5094 -1.5094 -1.4112 -1.4112 -1.3079 -1.3079 -1.0230 -1.0230 -0.9461 -0.9461 -0.7784 -0.7784 -0.6737 -0.6737 -0.5559 -0.5559 -0.3889 -0.3889 -0.3003 -0.3003 -0.2307 -0.2307 -0.1714 -0.1714 -0.0877 -0.0877 -0.0600 -0.0600 0.0416 0.0416 0.1140 0.1140 0.1351 0.1351 0.2037 0.2037 0.3485 0.3485 0.4228 0.4228 0.4868 0.4868 0.5445 0.5445 5.3594 5.3594 5.5743 5.5743 5.6607 5.6607 5.8773 5.8773 6.2116 6.2116 6.3043 6.3043 6.8893 6.8893 6.9068 6.9068 6.9522 6.9522 7.0876 7.0877 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3143 0.1955 ( 22035 PWs) bands (ev): -14.0772 -14.0772 -14.0428 -14.0428 -13.6023 -13.6023 -13.5772 -13.5772 -12.7448 -12.7448 -12.7166 -12.7166 -12.5776 -12.5776 -12.5726 -12.5726 -12.4493 -12.4493 -12.4266 -12.4266 -12.4130 -12.4130 -12.3982 -12.3982 -4.3052 -4.3052 -4.2641 -4.2641 -4.2409 -4.2409 -4.2355 -4.2355 -2.7945 -2.7945 -2.7066 -2.7066 -2.4948 -2.4948 -2.4629 -2.4629 -2.3039 -2.3039 -2.2748 -2.2748 -1.7879 -1.7879 -1.6781 -1.6781 -1.6021 -1.6021 -1.5721 -1.5721 -1.5201 -1.5201 -1.4550 -1.4550 -1.2568 -1.2568 -1.0917 -1.0917 -0.9687 -0.9687 -0.7634 -0.7634 -0.6809 -0.6809 -0.5776 -0.5776 -0.4223 -0.4223 -0.3600 -0.3600 -0.2218 -0.2218 -0.1887 -0.1887 -0.0788 -0.0788 0.0161 0.0161 0.0591 0.0591 0.0882 0.0882 0.2173 0.2173 0.2665 0.2665 0.3716 0.3716 0.3948 0.3948 0.4524 0.4524 0.5548 0.5548 5.4277 5.4277 5.5255 5.5255 5.6316 5.6316 5.7696 5.7696 6.0777 6.0777 6.3106 6.3106 6.7516 6.7516 6.8806 6.8806 6.9518 6.9518 7.1221 7.1221 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3143-0.2666 ( 22034 PWs) bands (ev): -14.0761 -14.0761 -14.0439 -14.0439 -13.6027 -13.6027 -13.5767 -13.5767 -12.7623 -12.7623 -12.6906 -12.6906 -12.6007 -12.6007 -12.5576 -12.5576 -12.4377 -12.4377 -12.4339 -12.4339 -12.4263 -12.4263 -12.3897 -12.3897 -4.2969 -4.2969 -4.2785 -4.2785 -4.2429 -4.2429 -4.2361 -4.2361 -2.7805 -2.7805 -2.7258 -2.7258 -2.4588 -2.4588 -2.4348 -2.4348 -2.3459 -2.3459 -2.2886 -2.2886 -1.7927 -1.7927 -1.7076 -1.7076 -1.6019 -1.6019 -1.5484 -1.5484 -1.5087 -1.5087 -1.4524 -1.4524 -1.2287 -1.2287 -1.0820 -1.0820 -0.9122 -0.9122 -0.8253 -0.8253 -0.6476 -0.6476 -0.5680 -0.5680 -0.3771 -0.3771 -0.3287 -0.3287 -0.2287 -0.2287 -0.1660 -0.1660 -0.1244 -0.1244 -0.0466 -0.0466 0.0022 0.0022 0.1033 0.1033 0.1562 0.1562 0.2649 0.2649 0.3173 0.3173 0.4299 0.4299 0.4688 0.4688 0.5560 0.5560 5.5425 5.5425 5.6418 5.6418 5.6733 5.6733 5.7464 5.7464 6.1449 6.1449 6.2589 6.2589 6.8086 6.8086 6.9159 6.9159 7.0283 7.0283 7.0432 7.0432 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 21988 PWs) bands (ev): -14.0809 -14.0809 -14.0451 -14.0451 -13.6044 -13.6044 -13.5775 -13.5775 -12.6790 -12.6790 -12.6244 -12.6244 -12.6175 -12.6175 -12.6026 -12.6026 -12.4902 -12.4902 -12.4724 -12.4724 -12.4069 -12.4069 -12.3991 -12.3991 -4.3228 -4.3228 -4.3069 -4.3069 -4.2999 -4.2999 -4.2716 -4.2716 -2.8599 -2.8599 -2.7952 -2.7952 -2.4039 -2.4039 -2.2778 -2.2778 -2.2568 -2.2568 -2.1811 -2.1811 -1.8113 -1.8113 -1.7000 -1.7000 -1.6817 -1.6817 -1.5772 -1.5772 -1.5208 -1.5208 -1.4334 -1.4334 -1.1662 -1.1662 -1.0809 -1.0809 -0.9393 -0.9393 -0.8993 -0.8993 -0.5696 -0.5696 -0.5065 -0.5065 -0.4433 -0.4433 -0.3847 -0.3847 -0.2888 -0.2888 -0.1613 -0.1613 -0.1177 -0.1177 -0.0761 -0.0761 0.1266 0.1266 0.2068 0.2068 0.2447 0.2447 0.2750 0.2750 0.3476 0.3476 0.4181 0.4181 0.5683 0.5683 0.6217 0.6217 5.2959 5.2959 5.3365 5.3365 5.4127 5.4127 5.6586 5.6586 5.9549 5.9549 5.9800 5.9800 6.7358 6.7358 6.7687 6.7687 7.0872 7.0872 7.2389 7.2389 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2311 ( 22000 PWs) bands (ev): -14.0720 -14.0720 -14.0541 -14.0541 -13.5978 -13.5978 -13.5843 -13.5843 -12.6705 -12.6705 -12.6459 -12.6459 -12.6130 -12.6130 -12.6019 -12.6019 -12.4799 -12.4799 -12.4697 -12.4697 -12.4076 -12.4076 -12.4030 -12.4030 -4.3207 -4.3207 -4.3131 -4.3131 -4.2978 -4.2978 -4.2836 -4.2836 -2.8378 -2.8378 -2.8043 -2.8043 -2.3797 -2.3797 -2.3218 -2.3218 -2.2479 -2.2479 -2.2194 -2.2194 -1.7305 -1.7305 -1.6620 -1.6620 -1.6344 -1.6344 -1.5760 -1.5760 -1.5123 -1.5123 -1.4718 -1.4718 -1.1664 -1.1664 -1.1156 -1.1156 -0.9870 -0.9870 -0.9450 -0.9450 -0.5339 -0.5339 -0.4780 -0.4780 -0.4154 -0.4154 -0.3522 -0.3522 -0.2469 -0.2469 -0.1649 -0.1649 -0.1294 -0.1294 -0.0964 -0.0964 0.0956 0.0956 0.1553 0.1553 0.2428 0.2428 0.2923 0.2923 0.3343 0.3343 0.4287 0.4287 0.5265 0.5265 0.5894 0.5894 5.3896 5.3896 5.4413 5.4413 5.4912 5.4912 5.6607 5.6607 5.9733 5.9733 6.0124 6.0124 6.6798 6.6798 6.7072 6.7072 7.0692 7.0693 7.1750 7.1750 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3143-0.0355 ( 22008 PWs) bands (ev): -14.0716 -14.0716 -14.0380 -14.0380 -13.6038 -13.6038 -13.5780 -13.5780 -12.7342 -12.7342 -12.6723 -12.6723 -12.5871 -12.5871 -12.5548 -12.5548 -12.4773 -12.4773 -12.4647 -12.4647 -12.4278 -12.4278 -12.4037 -12.4037 -4.2962 -4.2962 -4.2671 -4.2671 -4.2234 -4.2234 -4.2126 -4.2126 -2.7992 -2.7992 -2.7300 -2.7300 -2.4406 -2.4406 -2.3616 -2.3616 -2.2080 -2.2080 -2.1747 -2.1747 -1.7977 -1.7977 -1.7177 -1.7177 -1.6678 -1.6678 -1.6233 -1.6233 -1.5599 -1.5599 -1.4724 -1.4724 -1.2329 -1.2329 -1.0773 -1.0773 -0.9955 -0.9955 -0.9231 -0.9231 -0.7051 -0.7051 -0.5506 -0.5506 -0.4324 -0.4324 -0.3579 -0.3579 -0.2506 -0.2506 -0.1902 -0.1902 -0.1021 -0.1021 -0.0474 -0.0474 0.0814 0.0814 0.1530 0.1530 0.2113 0.2113 0.2648 0.2648 0.3445 0.3445 0.4168 0.4168 0.5023 0.5023 0.5342 0.5342 5.5716 5.5716 5.5918 5.5918 5.6573 5.6573 5.7989 5.7989 6.2298 6.2298 6.2474 6.2474 6.8029 6.8029 6.8177 6.8177 7.0005 7.0005 7.1062 7.1063 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3143 0.1955 ( 22032 PWs) bands (ev): -14.0636 -14.0636 -14.0462 -14.0462 -13.5973 -13.5973 -13.5847 -13.5847 -12.7154 -12.7154 -12.6927 -12.6927 -12.5819 -12.5819 -12.5711 -12.5711 -12.4700 -12.4700 -12.4484 -12.4484 -12.4301 -12.4301 -12.4115 -12.4115 -4.2917 -4.2917 -4.2703 -4.2703 -4.2232 -4.2232 -4.2110 -4.2110 -2.7793 -2.7793 -2.7257 -2.7257 -2.4374 -2.4374 -2.3712 -2.3712 -2.2367 -2.2367 -2.2076 -2.2076 -1.8152 -1.8152 -1.7106 -1.7106 -1.6445 -1.6445 -1.6042 -1.6042 -1.5371 -1.5371 -1.5118 -1.5118 -1.2350 -1.2350 -1.1027 -1.1027 -0.9812 -0.9812 -0.9361 -0.9361 -0.6489 -0.6489 -0.5741 -0.5741 -0.4446 -0.4446 -0.3386 -0.3386 -0.2718 -0.2718 -0.2069 -0.2069 -0.0894 -0.0894 -0.0382 -0.0382 0.0920 0.0920 0.1693 0.1693 0.2282 0.2282 0.2915 0.2915 0.3729 0.3729 0.4164 0.4164 0.4560 0.4560 0.5441 0.5441 5.5338 5.5338 5.5574 5.5574 5.6758 5.6758 5.7408 5.7408 6.1468 6.1468 6.2454 6.2454 6.7357 6.7357 6.8550 6.8550 6.9410 6.9411 7.1128 7.1129 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3143-0.2666 ( 22031 PWs) bands (ev): -14.0630 -14.0630 -14.0468 -14.0468 -13.5975 -13.5975 -13.5844 -13.5844 -12.7266 -12.7266 -12.6788 -12.6788 -12.5993 -12.5993 -12.5546 -12.5546 -12.4648 -12.4648 -12.4565 -12.4565 -12.4322 -12.4322 -12.4085 -12.4085 -4.2886 -4.2886 -4.2778 -4.2778 -4.2247 -4.2247 -4.2148 -4.2148 -2.7723 -2.7723 -2.7373 -2.7373 -2.4256 -2.4256 -2.3738 -2.3738 -2.2604 -2.2604 -2.1686 -2.1686 -1.7867 -1.7867 -1.7254 -1.7254 -1.6487 -1.6487 -1.5993 -1.5993 -1.5429 -1.5429 -1.4853 -1.4853 -1.1813 -1.1813 -1.1233 -1.1233 -1.0279 -1.0279 -0.9727 -0.9727 -0.6479 -0.6479 -0.5430 -0.5430 -0.3885 -0.3885 -0.3361 -0.3361 -0.2725 -0.2725 -0.2107 -0.2107 -0.1181 -0.1181 -0.0396 -0.0396 0.0776 0.0776 0.1336 0.1336 0.2286 0.2286 0.2747 0.2747 0.3327 0.3327 0.4225 0.4225 0.4575 0.4575 0.5502 0.5502 5.5716 5.5716 5.6136 5.6136 5.7408 5.7408 5.7918 5.7918 6.1699 6.1699 6.2684 6.2684 6.7124 6.7124 6.7993 6.7993 6.9542 6.9542 7.0774 7.0774 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9826 ev ! total energy = -379.37061025 Ry Harris-Foulkes estimate = -379.37061025 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.70448801 Ry hartree contribution = 65.97269047 Ry xc contribution = -114.81218125 Ry ewald contribution = -265.82663146 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AlBr3.save init_run : 3.42s CPU 3.61s WALL ( 1 calls) electrons : 95.81s CPU 99.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.73s CPU 2.79s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 82.03s CPU 84.54s WALL ( 10 calls) sum_band : 12.20s CPU 12.80s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.42s CPU 2.03s WALL ( 10 calls) mix_rho : 0.10s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.41s WALL ( 210 calls) cegterg : 77.24s CPU 79.66s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.63s WALL ( 100 calls) addusdens : 1.12s CPU 1.67s WALL ( 10 calls) Called by *egterg: h_psi : 53.60s CPU 53.94s WALL ( 433 calls) s_psi : 4.73s CPU 4.81s WALL ( 433 calls) g_psi : 0.16s CPU 0.17s WALL ( 323 calls) cdiaghg : 8.86s CPU 9.00s WALL ( 413 calls) cegterg:over : 4.52s CPU 4.48s WALL ( 323 calls) cegterg:upda : 3.93s CPU 3.94s WALL ( 323 calls) cegterg:last : 1.40s CPU 1.42s WALL ( 100 calls) cdiaghg:chol : 0.48s CPU 0.56s WALL ( 413 calls) cdiaghg:inve : 0.42s CPU 0.40s WALL ( 413 calls) cdiaghg:para : 0.75s CPU 0.74s WALL ( 826 calls) Called by h_psi: h_psi:vloc : 44.03s CPU 44.32s WALL ( 433 calls) h_psi:vnl : 9.11s CPU 9.17s WALL ( 433 calls) add_vuspsi : 4.60s CPU 4.67s WALL ( 433 calls) General routines calbec : 6.03s CPU 6.03s WALL ( 533 calls) fft : 0.22s CPU 0.22s WALL ( 304 calls) ffts : 0.03s CPU 0.05s WALL ( 80 calls) fftw : 48.92s CPU 49.18s WALL ( 151896 calls) interpolate : 0.12s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 13.67s CPU 13.50s WALL ( 152280 calls) PWSCF : 1m43.74s CPU 1m50.18s WALL This run was terminated on: 19:16:58 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=