Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:54:35 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file B.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 28 7 2265 1086 157 Max 46 29 8 2274 1107 164 Sum 3295 2053 571 163437 78995 11593 bravais-lattice index = 14 lattice parameter (alat) = 12.1517 a.u. unit-cell volume = 1654.5431 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 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)= 12.151694 celldm(2)= 1.000000 celldm(3)= 1.064724 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 1.064724 ) 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 0.939211 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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) B 3.00 10.81100 B( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inversion 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 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 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 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2348027), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4696054), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2348027), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4696054), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2348027), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4696054), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2348027), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4696054), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2348027), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4696054), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2309401 0.2348027), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4618802 0.2348027), wk = 0.0600000 k( 18) = ( -0.2000000 -0.3464102 0.2348027), wk = 0.0600000 k( 19) = ( -0.2000000 -0.5773503 0.2348027), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4000000 0.2500000), wk = 0.0600000 k( 18) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 163437 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 78995 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 276, 58) NL pseudopotentials 0.24 Mb ( 138, 112) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2272) G-vector shells 0.01 Mb ( 1127) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 276, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.20 Mb ( 112, 2, 58) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 47.99929, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 22.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 3.7 total cpu time spent up to now is 21.2 secs total energy = -191.84605969 Ry Harris-Foulkes estimate = -191.91086492 Ry estimated scf accuracy < 0.13793985 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 3.2 total cpu time spent up to now is 31.4 secs total energy = -191.85476624 Ry Harris-Foulkes estimate = -191.90172342 Ry estimated scf accuracy < 0.08857399 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 2.8 total cpu time spent up to now is 40.9 secs total energy = -191.87748904 Ry Harris-Foulkes estimate = -191.88212154 Ry estimated scf accuracy < 0.01126010 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 3.2 total cpu time spent up to now is 49.6 secs total energy = -191.87972370 Ry Harris-Foulkes estimate = -191.87974736 Ry estimated scf accuracy < 0.00018542 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-07, avg # of iterations = 4.3 total cpu time spent up to now is 59.9 secs total energy = -191.87977033 Ry Harris-Foulkes estimate = -191.87977357 Ry estimated scf accuracy < 0.00001170 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 67.2 secs total energy = -191.87977241 Ry Harris-Foulkes estimate = -191.87977235 Ry estimated scf accuracy < 0.00000014 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 3.0 total cpu time spent up to now is 77.7 secs total energy = -191.87977248 Ry Harris-Foulkes estimate = -191.87977249 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 84.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9875 PWs) bands (ev): -14.1278 -14.1278 -13.9078 -13.9078 -12.9296 -12.9296 -12.9283 -12.9283 -12.9083 -12.9083 -12.9073 -12.9073 -5.4027 -5.4027 -5.3314 -5.3314 -3.2074 -3.2074 -3.1162 -3.1162 -3.0077 -3.0077 -2.9173 -2.9173 -2.5826 -2.5826 -1.0007 -1.0007 -0.3533 -0.3533 -0.2082 -0.2082 -0.2029 -0.2029 -0.0946 -0.0946 -0.0336 -0.0336 -0.0197 -0.0197 0.1503 0.1503 0.1943 0.1943 0.2910 0.2910 0.4868 0.4868 4.4174 4.4174 4.5784 4.5784 5.8037 5.8037 6.9114 6.9114 8.0834 8.0845 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 0.2348 ( 9887 PWs) bands (ev): -14.0968 -14.0968 -13.9413 -13.9413 -12.9263 -12.9263 -12.9251 -12.9251 -12.9112 -12.9112 -12.9102 -12.9102 -5.3951 -5.3951 -5.3439 -5.3439 -3.2094 -3.2094 -3.1455 -3.1455 -3.0102 -3.0102 -2.9453 -2.9453 -2.3804 -2.3804 -1.2790 -1.2790 -0.3464 -0.3464 -0.2738 -0.2738 -0.1886 -0.1886 -0.1233 -0.1233 -0.0278 -0.0278 0.0137 0.0137 0.2041 0.2041 0.2513 0.2513 0.3797 0.3797 0.5062 0.5062 4.3923 4.3923 4.5653 4.5653 6.1635 6.1635 6.8644 6.8644 8.1549 8.1551 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 0.0000-0.4696 ( 9918 PWs) bands (ev): -14.0203 -14.0203 -14.0203 -14.0203 -12.9186 -12.9186 -12.9186 -12.9186 -12.9175 -12.9175 -12.9175 -12.9175 -5.3719 -5.3719 -5.3719 -5.3719 -3.1928 -3.1928 -3.1928 -3.1928 -2.9936 -2.9936 -2.9936 -2.9936 -1.8607 -1.8607 -1.8607 -1.8607 -0.3282 -0.3282 -0.3282 -0.3282 -0.1601 -0.1601 -0.1601 -0.1601 -0.0150 -0.0150 -0.0150 -0.0150 0.2935 0.2935 0.2935 0.2935 0.4942 0.4942 0.4942 0.4942 4.4770 4.4770 4.4771 4.4771 6.6533 6.6533 6.6533 6.6533 8.2758 8.2759 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 0.2309-0.0000 ( 9868 PWs) bands (ev): -14.0840 -14.0840 -13.8939 -13.8939 -12.9820 -12.9820 -12.9600 -12.9600 -12.9248 -12.9248 -12.8979 -12.8979 -5.3369 -5.3369 -5.2758 -5.2758 -3.1898 -3.1898 -3.0905 -3.0905 -2.9384 -2.9384 -2.8602 -2.8602 -2.4757 -2.4757 -1.1955 -1.1955 -0.4260 -0.4260 -0.3740 -0.3740 -0.2720 -0.2720 -0.1859 -0.1859 -0.0463 -0.0463 -0.0135 -0.0135 0.0871 0.0871 0.1426 0.1426 0.4121 0.4121 0.4514 0.4514 4.5069 4.5069 4.6559 4.6559 6.2281 6.2281 6.9433 6.9433 7.5302 7.5303 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 0.2309 0.2348 ( 9886 PWs) bands (ev): -14.0566 -14.0566 -13.9220 -13.9220 -12.9744 -12.9744 -12.9510 -12.9510 -12.9338 -12.9338 -12.9071 -12.9071 -5.3306 -5.3306 -5.2870 -5.2870 -3.1887 -3.1887 -3.1174 -3.1174 -2.9443 -2.9443 -2.8879 -2.8879 -2.2871 -2.2871 -1.3733 -1.3733 -0.4349 -0.4349 -0.4069 -0.4069 -0.2842 -0.2842 -0.1942 -0.1942 -0.0620 -0.0620 0.0365 0.0365 0.0972 0.0972 0.2145 0.2145 0.4251 0.4251 0.4724 0.4724 4.4923 4.4923 4.6265 4.6265 6.4790 6.4790 6.9274 6.9274 7.7389 7.7392 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 0.2309-0.4696 ( 9878 PWs) bands (ev): -13.9897 -13.9897 -13.9897 -13.9897 -12.9549 -12.9549 -12.9549 -12.9549 -12.9290 -12.9290 -12.9290 -12.9290 -5.3114 -5.3114 -5.3112 -5.3112 -3.1679 -3.1679 -3.1635 -3.1635 -2.9342 -2.9342 -2.9297 -2.9297 -1.8297 -1.8297 -1.8297 -1.8297 -0.4436 -0.4436 -0.4189 -0.4189 -0.2959 -0.2959 -0.2564 -0.2564 -0.0003 -0.0003 0.0359 0.0359 0.1774 0.1774 0.2226 0.2226 0.4576 0.4576 0.4830 0.4830 4.5447 4.5447 4.5449 4.5449 6.7968 6.7968 6.8069 6.8069 8.0135 8.0167 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 0.4619-0.0000 ( 9878 PWs) bands (ev): -13.9895 -13.9895 -13.8876 -13.8876 -13.0559 -13.0559 -12.9936 -12.9936 -12.9720 -12.9720 -12.8984 -12.8984 -5.2225 -5.2225 -5.1755 -5.1755 -3.1932 -3.1932 -3.0315 -3.0315 -2.8027 -2.8027 -2.7408 -2.7408 -2.1974 -2.1974 -1.6036 -1.6036 -0.6412 -0.6412 -0.5980 -0.5980 -0.5459 -0.5459 -0.4123 -0.4123 -0.2604 -0.2604 -0.1372 -0.1372 0.1797 0.1797 0.2121 0.2121 0.6665 0.6665 0.7042 0.7042 4.6593 4.6593 4.7770 4.7770 6.5889 6.5889 6.6190 6.6190 7.2149 7.2149 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 0.4619 0.2348 ( 9886 PWs) bands (ev): -13.9728 -13.9728 -13.9005 -13.9005 -13.0468 -13.0468 -12.9886 -12.9886 -12.9785 -12.9785 -12.9126 -12.9126 -5.2180 -5.2180 -5.1846 -5.1846 -3.1844 -3.1844 -3.0667 -3.0667 -2.8050 -2.8050 -2.7635 -2.7635 -2.0579 -2.0579 -1.6401 -1.6401 -0.6791 -0.6791 -0.6054 -0.6054 -0.4935 -0.4935 -0.4191 -0.4191 -0.2483 -0.2483 -0.0537 -0.0537 0.0853 0.0853 0.1934 0.1934 0.6607 0.6607 0.6921 0.6921 4.6384 4.6384 4.7348 4.7348 6.6280 6.6280 6.6608 6.6608 7.4494 7.4494 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 0.4619-0.4696 ( 9870 PWs) bands (ev): -13.9347 -13.9347 -13.9347 -13.9347 -13.0202 -13.0202 -13.0201 -13.0201 -12.9464 -12.9464 -12.9464 -12.9464 -5.2037 -5.2037 -5.2035 -5.2035 -3.1414 -3.1414 -3.1357 -3.1357 -2.7972 -2.7972 -2.7912 -2.7912 -1.7981 -1.7981 -1.7981 -1.7981 -0.6792 -0.6792 -0.6626 -0.6626 -0.4409 -0.4409 -0.4057 -0.4057 -0.1594 -0.1594 -0.1276 -0.1276 0.1046 0.1046 0.1289 0.1289 0.6612 0.6612 0.6751 0.6751 4.6551 4.6551 4.6556 4.6556 6.6787 6.6787 6.6927 6.6927 7.6922 7.6923 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 0.3464-0.0000 ( 9892 PWs) bands (ev): -14.0131 -14.0131 -13.8841 -13.8841 -13.0407 -13.0407 -12.9973 -12.9973 -12.9333 -12.9333 -12.9184 -12.9184 -5.2390 -5.2390 -5.1953 -5.1953 -3.1846 -3.1846 -3.0526 -3.0526 -2.8396 -2.8396 -2.7824 -2.7824 -2.2769 -2.2769 -1.4759 -1.4759 -0.6954 -0.6954 -0.5387 -0.5387 -0.4742 -0.4742 -0.2487 -0.2487 -0.1938 -0.1938 -0.1410 -0.1410 0.0967 0.0967 0.2156 0.2156 0.6187 0.6187 0.6487 0.6487 4.6336 4.6336 4.7483 4.7483 6.4177 6.4177 6.6361 6.6361 7.4559 7.4559 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 0.3464 0.2348 ( 9869 PWs) bands (ev): -13.9930 -13.9930 -13.9016 -13.9016 -13.0267 -13.0267 -12.9949 -12.9949 -12.9414 -12.9414 -12.9320 -12.9320 -5.2348 -5.2348 -5.2037 -5.2037 -3.1770 -3.1770 -3.0837 -3.0837 -2.8497 -2.8497 -2.8062 -2.8062 -2.1197 -2.1197 -1.5483 -1.5483 -0.6848 -0.6848 -0.5460 -0.5460 -0.4283 -0.4283 -0.2968 -0.2968 -0.2043 -0.2043 -0.0784 -0.0784 0.0644 0.0644 0.1981 0.1981 0.6183 0.6183 0.6383 0.6383 4.6190 4.6190 4.7073 4.7073 6.5120 6.5120 6.6569 6.6569 7.7600 7.7600 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 0.3464-0.4696 ( 9878 PWs) bands (ev): -13.9461 -13.9461 -13.9460 -13.9460 -12.9996 -12.9996 -12.9990 -12.9990 -12.9511 -12.9511 -12.9505 -12.9505 -5.2222 -5.2222 -5.2206 -5.2206 -3.1554 -3.1554 -3.1272 -3.1272 -2.8560 -2.8560 -2.8300 -2.8300 -1.7939 -1.7939 -1.7938 -1.7938 -0.6403 -0.6403 -0.6029 -0.6029 -0.3962 -0.3962 -0.3724 -0.3724 -0.1055 -0.1055 -0.0528 -0.0528 0.0816 0.0816 0.1167 0.1167 0.6186 0.6186 0.6253 0.6253 4.6388 4.6388 4.6390 4.6390 6.6348 6.6348 6.6403 6.6403 8.1066 8.1068 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 0.5774-0.0000 ( 9884 PWs) bands (ev): -13.9446 -13.9446 -13.8992 -13.8992 -13.0848 -13.0848 -12.9868 -12.9868 -12.9735 -12.9735 -12.9256 -12.9256 -5.1676 -5.1676 -5.1410 -5.1410 -3.1739 -3.1739 -2.9903 -2.9903 -2.8295 -2.8295 -2.7600 -2.7600 -2.0226 -2.0226 -1.7671 -1.7671 -0.8278 -0.8278 -0.6563 -0.6563 -0.6144 -0.6144 -0.3751 -0.3751 -0.2858 -0.2858 -0.1231 -0.1231 0.1111 0.1111 0.2689 0.2689 0.7688 0.7688 0.7919 0.7919 4.7259 4.7259 4.7916 4.7916 6.3113 6.3113 6.3730 6.3730 7.5339 7.5339 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 0.5774 0.2348 ( 9874 PWs) bands (ev): -13.9354 -13.9354 -13.9031 -13.9031 -13.0673 -13.0673 -12.9888 -12.9888 -12.9825 -12.9825 -12.9402 -12.9402 -5.1655 -5.1655 -5.1464 -5.1464 -3.1577 -3.1577 -3.0235 -3.0235 -2.8487 -2.8487 -2.7873 -2.7873 -1.9139 -1.9139 -1.7419 -1.7419 -0.8102 -0.8102 -0.6449 -0.6449 -0.5643 -0.5643 -0.3932 -0.3932 -0.2304 -0.2304 -0.1427 -0.1427 0.0141 0.0141 0.2228 0.2228 0.7602 0.7602 0.7793 0.7793 4.6997 4.6997 4.7552 4.7552 6.3789 6.3789 6.4256 6.4256 7.6729 7.6729 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 0.5774-0.4696 ( 9848 PWs) bands (ev): -13.9167 -13.9167 -13.9167 -13.9167 -13.0265 -13.0265 -13.0258 -13.0258 -12.9676 -12.9676 -12.9668 -12.9668 -5.1590 -5.1590 -5.1561 -5.1561 -3.1263 -3.1263 -3.0707 -3.0707 -2.8646 -2.8646 -2.8133 -2.8133 -1.7615 -1.7615 -1.7615 -1.7615 -0.7715 -0.7715 -0.6937 -0.6937 -0.4617 -0.4617 -0.3604 -0.3604 -0.2249 -0.2249 -0.1994 -0.1994 0.0294 0.0294 0.0805 0.0805 0.7579 0.7579 0.7605 0.7605 4.7019 4.7019 4.7023 4.7023 6.4501 6.4501 6.4603 6.4603 7.8770 7.8771 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 = 0.0000-0.2309 0.2348 ( 9886 PWs) bands (ev): -14.0566 -14.0566 -13.9220 -13.9220 -12.9744 -12.9744 -12.9510 -12.9510 -12.9338 -12.9338 -12.9071 -12.9071 -5.3306 -5.3306 -5.2870 -5.2870 -3.1887 -3.1887 -3.1174 -3.1174 -2.9443 -2.9443 -2.8879 -2.8879 -2.2871 -2.2871 -1.3733 -1.3733 -0.4349 -0.4349 -0.4069 -0.4069 -0.2842 -0.2842 -0.1942 -0.1942 -0.0620 -0.0620 0.0365 0.0365 0.0972 0.0972 0.2145 0.2145 0.4251 0.4251 0.4724 0.4724 4.4923 4.4923 4.6265 4.6265 6.4790 6.4790 6.9274 6.9274 7.7389 7.7392 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 = 0.0000-0.4619 0.2348 ( 9886 PWs) bands (ev): -13.9728 -13.9728 -13.9005 -13.9005 -13.0468 -13.0468 -12.9886 -12.9886 -12.9785 -12.9785 -12.9126 -12.9126 -5.2180 -5.2180 -5.1846 -5.1846 -3.1844 -3.1844 -3.0667 -3.0667 -2.8050 -2.8050 -2.7635 -2.7635 -2.0579 -2.0579 -1.6401 -1.6401 -0.6791 -0.6791 -0.6054 -0.6054 -0.4935 -0.4935 -0.4191 -0.4191 -0.2483 -0.2483 -0.0537 -0.0537 0.0853 0.0853 0.1934 0.1934 0.6607 0.6607 0.6921 0.6921 4.6384 4.6384 4.7348 4.7348 6.6280 6.6280 6.6608 6.6608 7.4494 7.4494 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 =-0.2000-0.3464 0.2348 ( 9869 PWs) bands (ev): -13.9930 -13.9930 -13.9016 -13.9016 -13.0267 -13.0267 -12.9949 -12.9949 -12.9414 -12.9414 -12.9320 -12.9320 -5.2348 -5.2348 -5.2037 -5.2037 -3.1770 -3.1770 -3.0837 -3.0837 -2.8497 -2.8497 -2.8062 -2.8062 -2.1197 -2.1197 -1.5483 -1.5483 -0.6848 -0.6848 -0.5460 -0.5460 -0.4283 -0.4283 -0.2968 -0.2968 -0.2043 -0.2043 -0.0784 -0.0784 0.0644 0.0644 0.1981 0.1981 0.6183 0.6183 0.6383 0.6383 4.6190 4.6190 4.7073 4.7073 6.5120 6.5120 6.6569 6.6569 7.7600 7.7601 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 =-0.2000-0.5774 0.2348 ( 9874 PWs) bands (ev): -13.9354 -13.9354 -13.9031 -13.9031 -13.0673 -13.0673 -12.9888 -12.9888 -12.9825 -12.9825 -12.9402 -12.9402 -5.1655 -5.1655 -5.1464 -5.1464 -3.1577 -3.1577 -3.0235 -3.0235 -2.8487 -2.8487 -2.7873 -2.7873 -1.9139 -1.9139 -1.7419 -1.7419 -0.8102 -0.8102 -0.6449 -0.6449 -0.5643 -0.5643 -0.3932 -0.3932 -0.2304 -0.2304 -0.1427 -0.1427 0.0141 0.0141 0.2228 0.2228 0.7602 0.7602 0.7793 0.7793 4.6997 4.6997 4.7552 4.7552 6.3789 6.3789 6.4256 6.4256 7.6729 7.6729 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 2.6886 ev ! total energy = -191.87977248 Ry Harris-Foulkes estimate = -191.87977248 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -34.84530903 Ry hartree contribution = 34.32555327 Ry xc contribution = -57.71349758 Ry ewald contribution = -133.64651915 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BBr3.save init_run : 3.09s CPU 3.17s WALL ( 1 calls) electrons : 80.13s CPU 80.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.47s CPU 2.51s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 70.06s CPU 70.59s WALL ( 9 calls) sum_band : 9.51s CPU 9.58s WALL ( 9 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 9 calls) v_h : 0.02s CPU 0.02s WALL ( 9 calls) v_xc : 0.20s CPU 0.21s WALL ( 9 calls) newd : 0.11s CPU 0.12s WALL ( 9 calls) mix_rho : 0.11s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 361 calls) cegterg : 69.66s CPU 70.13s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.12s WALL ( 171 calls) addusdens : 0.10s CPU 0.10s WALL ( 9 calls) Called by *egterg: h_psi : 46.38s CPU 46.79s WALL ( 709 calls) s_psi : 0.45s CPU 0.39s WALL ( 709 calls) g_psi : 0.02s CPU 0.03s WALL ( 519 calls) cdiaghg : 20.80s CPU 20.85s WALL ( 671 calls) cegterg:over : 1.87s CPU 1.89s WALL ( 519 calls) cegterg:upda : 0.88s CPU 0.90s WALL ( 519 calls) cegterg:last : 0.43s CPU 0.43s WALL ( 171 calls) cdiaghg:chol : 0.77s CPU 0.82s WALL ( 671 calls) cdiaghg:inve : 0.52s CPU 0.48s WALL ( 671 calls) cdiaghg:para : 2.62s CPU 2.60s WALL ( 1342 calls) Called by h_psi: h_psi:vloc : 44.91s CPU 45.26s WALL ( 709 calls) h_psi:vnl : 1.43s CPU 1.49s WALL ( 709 calls) add_vuspsi : 0.40s CPU 0.43s WALL ( 709 calls) General routines calbec : 1.35s CPU 1.39s WALL ( 880 calls) fft : 0.62s CPU 0.59s WALL ( 273 calls) ffts : 0.06s CPU 0.07s WALL ( 72 calls) fftw : 52.09s CPU 52.63s WALL ( 126416 calls) interpolate : 0.22s CPU 0.21s WALL ( 72 calls) Parallel routines fft_scatter : 45.10s CPU 45.55s WALL ( 126761 calls) PWSCF : 1m30.55s CPU 1m33.92s WALL This run was terminated on: 23:56: 9 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=