Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:41:52 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 64 35 9 3244 1305 189 Max 65 36 10 3249 1335 196 Sum 4615 2527 691 233637 94935 13787 bravais-lattice index = 14 lattice parameter (alat) = 14.4409 a.u. unit-cell volume = 2406.1004 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 14.440908 celldm(2)= 1.000000 celldm(3)= 0.922571 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 0.922571 ) 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 1.083928 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ba 10.00 137.32700 Ba( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 = 2 180 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 inversion 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 [0,1,0] 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2709820), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5419639), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2709820), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5419639), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2709820), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5419639), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2709820), wk = 0.0937500 k( 12) = ( 0.2500000 0.4330127 -0.5419639), wk = 0.0937500 k( 13) = ( -0.2500000 -0.4330127 0.2709820), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0937500 Dense grid: 233637 G-vectors FFT dimensions: ( 90, 90, 75) Smooth grid: 94935 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 344, 84) NL pseudopotentials 0.62 Mb ( 172, 238) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3249) G-vector shells 0.01 Mb ( 1628) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 344, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.61 Mb ( 238, 2, 84) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 69.89775, renormalised to 70.00000 Starting wfc are 76 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 3.8 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 9.5 secs total energy = -415.26045515 Ry Harris-Foulkes estimate = -418.85720045 Ry estimated scf accuracy < 4.31052394 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-03, avg # of iterations = 5.8 total cpu time spent up to now is 16.6 secs total energy = -413.67291190 Ry Harris-Foulkes estimate = -424.52810137 Ry estimated scf accuracy < 35.91984517 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-03, avg # of iterations = 4.8 total cpu time spent up to now is 22.9 secs total energy = -417.90879106 Ry Harris-Foulkes estimate = -418.01489388 Ry estimated scf accuracy < 0.50207249 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-04, avg # of iterations = 1.7 total cpu time spent up to now is 26.6 secs total energy = -417.87001927 Ry Harris-Foulkes estimate = -417.92803215 Ry estimated scf accuracy < 0.24470185 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 1.8 total cpu time spent up to now is 30.3 secs total energy = -417.85484674 Ry Harris-Foulkes estimate = -417.88130399 Ry estimated scf accuracy < 0.06891511 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-05, avg # of iterations = 5.2 total cpu time spent up to now is 35.7 secs total energy = -417.86588919 Ry Harris-Foulkes estimate = -417.86711092 Ry estimated scf accuracy < 0.00661451 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-06, avg # of iterations = 5.8 total cpu time spent up to now is 41.1 secs total energy = -417.86605112 Ry Harris-Foulkes estimate = -417.86655624 Ry estimated scf accuracy < 0.00130369 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 6.0 total cpu time spent up to now is 46.8 secs total energy = -417.86640659 Ry Harris-Foulkes estimate = -417.86652527 Ry estimated scf accuracy < 0.00072154 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 50.7 secs total energy = -417.86639179 Ry Harris-Foulkes estimate = -417.86646992 Ry estimated scf accuracy < 0.00029082 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-07, avg # of iterations = 2.8 total cpu time spent up to now is 54.9 secs total energy = -417.86642694 Ry Harris-Foulkes estimate = -417.86642939 Ry estimated scf accuracy < 0.00000645 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-09, avg # of iterations = 3.4 total cpu time spent up to now is 60.4 secs total energy = -417.86642920 Ry Harris-Foulkes estimate = -417.86643025 Ry estimated scf accuracy < 0.00000371 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 64.3 secs total energy = -417.86642958 Ry Harris-Foulkes estimate = -417.86642969 Ry estimated scf accuracy < 0.00000056 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 68.4 secs total energy = -417.86642963 Ry Harris-Foulkes estimate = -417.86642964 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 73.6 secs total energy = -417.86642964 Ry Harris-Foulkes estimate = -417.86642965 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-11, avg # of iterations = 3.0 total cpu time spent up to now is 78.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11837 PWs) bands (ev): -21.8511 -21.8511 -21.7536 -21.7536 -21.6884 -21.6884 -21.6883 -21.6883 -21.6488 -21.6488 -21.6488 -21.6488 -8.9686 -8.9686 -8.7964 -8.7964 -8.5938 -8.5938 -8.5832 -8.5832 -8.4857 -8.4857 -8.1398 -8.1398 -7.2535 -7.2535 -7.2209 -7.2209 -6.7889 -6.7889 -6.6708 -6.6708 -6.6297 -6.6297 -6.5053 -6.5053 -6.4599 -6.4599 -6.3551 -6.3551 -6.1516 -6.1516 -6.0185 -6.0185 -5.9523 -5.9523 -5.9399 -5.9399 -4.6851 -4.6851 -4.3757 -4.3757 4.3659 4.3659 4.5143 4.5143 4.5344 4.5344 4.6328 4.6328 4.6540 4.6540 4.6721 4.6721 4.9468 4.9468 6.3542 6.3542 6.9880 6.9880 7.0150 7.0150 7.1654 7.1654 7.3571 7.3571 7.4316 7.4316 7.5876 7.5876 7.6092 7.6092 7.6545 7.6545 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 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 0.2710 ( 11866 PWs) bands (ev): -21.8370 -21.8370 -21.7681 -21.7681 -21.6826 -21.6826 -21.6825 -21.6825 -21.6546 -21.6546 -21.6546 -21.6546 -8.9408 -8.9408 -8.8159 -8.8159 -8.5761 -8.5761 -8.5304 -8.5304 -8.5071 -8.5071 -8.2059 -8.2059 -7.2513 -7.2513 -7.2060 -7.2060 -6.8418 -6.8418 -6.7076 -6.7076 -6.5751 -6.5751 -6.4778 -6.4778 -6.3813 -6.3813 -6.3486 -6.3486 -6.1769 -6.1769 -6.1224 -6.1224 -5.9550 -5.9550 -5.9418 -5.9418 -4.6088 -4.6088 -4.3820 -4.3820 4.3168 4.3168 4.3960 4.3960 4.4501 4.4501 4.5268 4.5268 4.5513 4.5513 4.5596 4.5596 5.2092 5.2092 6.1532 6.1532 7.0772 7.0772 7.2372 7.2372 7.3880 7.3880 7.4287 7.4287 7.6595 7.6595 7.6769 7.6769 7.6788 7.6788 7.7720 7.7726 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 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 0.0000-0.5420 ( 11884 PWs) bands (ev): -21.8028 -21.8028 -21.8028 -21.8028 -21.6686 -21.6686 -21.6686 -21.6686 -21.6686 -21.6686 -21.6686 -21.6686 -8.8755 -8.8755 -8.8755 -8.8755 -8.5487 -8.5487 -8.5487 -8.5487 -8.3681 -8.3681 -8.3681 -8.3681 -7.2250 -7.2250 -7.2250 -7.2250 -6.8039 -6.8039 -6.8039 -6.8039 -6.4639 -6.4639 -6.4639 -6.4639 -6.3543 -6.3543 -6.3543 -6.3543 -6.2126 -6.2126 -6.2126 -6.2126 -5.9509 -5.9509 -5.9509 -5.9509 -4.4623 -4.4623 -4.4622 -4.4622 4.2814 4.2814 4.2814 4.2814 4.4245 4.4245 4.4245 4.4245 4.4437 4.4437 4.4438 4.4438 5.7233 5.7233 5.7233 5.7233 7.2880 7.2880 7.2880 7.2880 7.5930 7.5930 7.5930 7.5930 7.7362 7.7362 7.7362 7.7362 7.9050 7.9050 7.9050 7.9050 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 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 0.2887-0.0000 ( 11830 PWs) bands (ev): -21.8471 -21.8471 -21.7518 -21.7518 -21.6924 -21.6924 -21.6897 -21.6897 -21.6493 -21.6493 -21.6490 -21.6490 -8.9582 -8.9582 -8.7942 -8.7942 -8.5955 -8.5955 -8.5809 -8.5809 -8.4735 -8.4735 -8.1609 -8.1609 -7.2416 -7.2416 -7.2365 -7.2365 -6.7992 -6.7992 -6.6638 -6.6638 -6.6347 -6.6347 -6.4820 -6.4820 -6.4412 -6.4412 -6.3522 -6.3522 -6.1312 -6.1312 -6.0481 -6.0481 -5.9942 -5.9942 -5.9526 -5.9526 -4.6714 -4.6714 -4.3579 -4.3579 4.3021 4.3021 4.3451 4.3451 4.5339 4.5339 4.6320 4.6320 4.6540 4.6540 4.9081 4.9081 5.0436 5.0436 6.3765 6.3765 6.4903 6.4903 7.0032 7.0032 7.0381 7.0381 7.1516 7.1516 7.2543 7.2543 7.2852 7.2852 7.6238 7.6238 7.8219 7.8219 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 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 0.2887 0.2710 ( 11857 PWs) bands (ev): -21.8333 -21.8333 -21.7660 -21.7660 -21.6861 -21.6861 -21.6838 -21.6838 -21.6556 -21.6556 -21.6550 -21.6550 -8.9342 -8.9342 -8.8185 -8.8185 -8.5718 -8.5718 -8.5302 -8.5302 -8.4955 -8.4955 -8.2226 -8.2226 -7.2398 -7.2398 -7.2183 -7.2183 -6.8333 -6.8333 -6.6937 -6.6937 -6.5835 -6.5835 -6.4614 -6.4614 -6.3789 -6.3789 -6.3402 -6.3402 -6.1624 -6.1624 -6.1346 -6.1346 -5.9942 -5.9942 -5.9615 -5.9615 -4.6058 -4.6058 -4.3787 -4.3787 4.3157 4.3157 4.3613 4.3613 4.4416 4.4416 4.5316 4.5316 4.5992 4.5992 4.7319 4.7319 5.3172 5.3172 6.1691 6.1691 6.6350 6.6350 7.1364 7.1364 7.1716 7.1716 7.3106 7.3106 7.3875 7.3875 7.4450 7.4450 7.6305 7.6305 7.7651 7.7651 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 0.4187 0.4187 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 0.2887-0.5420 ( 11840 PWs) bands (ev): -21.7999 -21.7999 -21.7999 -21.7999 -21.6709 -21.6709 -21.6709 -21.6709 -21.6694 -21.6694 -21.6694 -21.6694 -8.8765 -8.8765 -8.8765 -8.8765 -8.5403 -8.5403 -8.5402 -8.5402 -8.3746 -8.3746 -8.3745 -8.3745 -7.2225 -7.2225 -7.2224 -7.2224 -6.7868 -6.7868 -6.7864 -6.7864 -6.4750 -6.4750 -6.4744 -6.4744 -6.3351 -6.3351 -6.3343 -6.3343 -6.2125 -6.2125 -6.2116 -6.2116 -5.9819 -5.9819 -5.9817 -5.9817 -4.4710 -4.4710 -4.4709 -4.4709 4.3663 4.3663 4.3704 4.3704 4.4347 4.4347 4.4474 4.4474 4.5152 4.5152 4.5252 4.5252 5.7696 5.7696 5.7748 5.7748 6.9702 6.9702 6.9852 6.9852 7.4506 7.4506 7.4703 7.4703 7.5281 7.5281 7.5485 7.5485 7.6894 7.6894 7.7298 7.7298 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 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 = 0.0000-0.5774 0.0000 ( 11866 PWs) bands (ev): -21.8429 -21.8429 -21.7500 -21.7500 -21.6966 -21.6966 -21.6910 -21.6910 -21.6499 -21.6499 -21.6492 -21.6492 -8.9473 -8.9473 -8.7920 -8.7920 -8.5964 -8.5964 -8.5782 -8.5782 -8.4602 -8.4602 -8.1843 -8.1843 -7.2562 -7.2562 -7.2257 -7.2257 -6.8092 -6.8092 -6.6701 -6.6701 -6.6231 -6.6231 -6.4541 -6.4541 -6.4251 -6.4251 -6.3518 -6.3518 -6.1108 -6.1108 -6.0929 -6.0929 -6.0226 -6.0226 -5.9650 -5.9650 -4.6578 -4.6578 -4.3417 -4.3417 4.2327 4.2327 4.2695 4.2695 4.5236 4.5236 4.6090 4.6090 4.6476 4.6476 4.8756 4.8756 5.4870 5.4870 5.9988 5.9988 6.6437 6.6437 6.7600 6.7600 6.8861 6.8861 7.0472 7.0472 7.1405 7.1405 7.2186 7.2186 7.5937 7.5937 8.1241 8.1241 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 0.2752 0.2752 0.0001 0.0001 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 = 0.0000-0.5774 0.2710 ( 11852 PWs) bands (ev): -21.8295 -21.8295 -21.7638 -21.7638 -21.6898 -21.6898 -21.6849 -21.6849 -21.6567 -21.6567 -21.6553 -21.6553 -8.9273 -8.9273 -8.8208 -8.8208 -8.5677 -8.5677 -8.5289 -8.5289 -8.4835 -8.4835 -8.2413 -8.2413 -7.2334 -7.2334 -7.2257 -7.2257 -6.8254 -6.8254 -6.6795 -6.6795 -6.5904 -6.5904 -6.4370 -6.4370 -6.3855 -6.3855 -6.3304 -6.3304 -6.1604 -6.1604 -6.1359 -6.1359 -6.0343 -6.0343 -5.9789 -5.9789 -4.6029 -4.6029 -4.3764 -4.3764 4.3210 4.3210 4.3701 4.3701 4.4291 4.4291 4.5194 4.5194 4.6131 4.6131 4.7808 4.7808 5.7943 5.7943 5.9856 5.9856 6.5825 6.5825 6.6334 6.6334 6.9648 6.9648 7.1662 7.1662 7.2807 7.2807 7.4196 7.4196 7.5154 7.5154 7.9895 7.9895 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 0.9715 0.9715 0.4473 0.4473 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 = 0.0000-0.5774-0.5420 ( 11872 PWs) bands (ev): -21.7968 -21.7968 -21.7968 -21.7968 -21.6733 -21.6733 -21.6733 -21.6733 -21.6702 -21.6702 -21.6702 -21.6702 -8.8771 -8.8771 -8.8771 -8.8771 -8.5312 -8.5312 -8.5312 -8.5312 -8.3820 -8.3820 -8.3820 -8.3820 -7.2204 -7.2204 -7.2204 -7.2204 -6.7678 -6.7678 -6.7678 -6.7678 -6.4839 -6.4839 -6.4839 -6.4839 -6.3166 -6.3166 -6.3166 -6.3166 -6.2119 -6.2119 -6.2119 -6.2119 -6.0128 -6.0128 -6.0128 -6.0128 -4.4799 -4.4799 -4.4799 -4.4799 4.3551 4.3551 4.3551 4.3551 4.5215 4.5215 4.5216 4.5216 4.6184 4.6184 4.6184 4.6184 6.1023 6.1023 6.1023 6.1023 6.3342 6.3342 6.3342 6.3342 7.3660 7.3660 7.3660 7.3660 7.4594 7.4594 7.4594 7.4594 7.7112 7.7112 7.7112 7.7112 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 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 = 0.2500 0.4330-0.0000 ( 11833 PWs) bands (ev): -21.8429 -21.8429 -21.7500 -21.7500 -21.6952 -21.6952 -21.6925 -21.6925 -21.6497 -21.6497 -21.6493 -21.6493 -8.9470 -8.9470 -8.7921 -8.7921 -8.5957 -8.5957 -8.5787 -8.5787 -8.4606 -8.4606 -8.1844 -8.1844 -7.2562 -7.2562 -7.2264 -7.2264 -6.8082 -6.8082 -6.6602 -6.6602 -6.6348 -6.6348 -6.4530 -6.4530 -6.4244 -6.4244 -6.3559 -6.3559 -6.1110 -6.1110 -6.0761 -6.0761 -6.0406 -6.0406 -5.9592 -5.9592 -4.6577 -4.6577 -4.3420 -4.3420 4.2475 4.2475 4.3155 4.3155 4.4158 4.4158 4.6167 4.6167 4.6312 4.6312 4.8722 4.8722 5.5682 5.5682 6.1584 6.1584 6.4407 6.4407 6.5729 6.5729 6.9505 6.9505 7.1030 7.1030 7.1342 7.1342 7.1416 7.1416 8.0628 8.0628 8.2063 8.2063 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 0.9857 0.9857 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 = 0.2500 0.4330 0.2710 ( 11864 PWs) bands (ev): -21.8295 -21.8295 -21.7638 -21.7638 -21.6886 -21.6886 -21.6862 -21.6862 -21.6564 -21.6564 -21.6556 -21.6556 -8.9272 -8.9272 -8.8205 -8.8205 -8.5674 -8.5674 -8.5294 -8.5294 -8.4837 -8.4837 -8.2415 -8.2415 -7.2326 -7.2326 -7.2270 -7.2270 -6.8256 -6.8256 -6.6764 -6.6764 -6.5947 -6.5947 -6.4351 -6.4351 -6.3858 -6.3858 -6.3346 -6.3346 -6.1558 -6.1558 -6.1332 -6.1332 -6.0401 -6.0401 -5.9755 -5.9755 -4.6036 -4.6036 -4.3761 -4.3761 4.3102 4.3102 4.3596 4.3596 4.3810 4.3810 4.5858 4.5858 4.6065 4.6065 4.7859 4.7859 5.6975 5.6975 6.2696 6.2696 6.4421 6.4421 6.6023 6.6023 6.9544 6.9544 6.9860 6.9860 7.2244 7.2244 7.3424 7.3424 7.9408 7.9408 8.0117 8.0117 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 0.8884 0.8884 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 = 0.2500 0.4330-0.5420 ( 11868 PWs) bands (ev): -21.7969 -21.7969 -21.7969 -21.7969 -21.6725 -21.6725 -21.6725 -21.6725 -21.6710 -21.6710 -21.6710 -21.6710 -8.8769 -8.8769 -8.8769 -8.8769 -8.5313 -8.5313 -8.5313 -8.5313 -8.3821 -8.3821 -8.3821 -8.3821 -7.2204 -7.2204 -7.2204 -7.2204 -6.7683 -6.7683 -6.7683 -6.7683 -6.4841 -6.4841 -6.4841 -6.4841 -6.3172 -6.3172 -6.3172 -6.3172 -6.2108 -6.2108 -6.2108 -6.2108 -6.0121 -6.0121 -6.0121 -6.0121 -4.4801 -4.4801 -4.4801 -4.4801 4.4134 4.4134 4.4134 4.4134 4.4593 4.4593 4.4593 4.4593 4.6013 4.6013 4.6013 4.6013 6.0398 6.0398 6.0398 6.0398 6.6451 6.6451 6.6451 6.6451 6.8619 6.8619 6.8619 6.8619 7.5977 7.5977 7.5977 7.5977 7.6741 7.6741 7.6741 7.6741 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 0.2552 0.2552 0.2552 0.2552 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 =-0.2500-0.4330 0.2710 ( 11864 PWs) bands (ev): -21.8295 -21.8295 -21.7638 -21.7638 -21.6886 -21.6886 -21.6862 -21.6862 -21.6564 -21.6564 -21.6556 -21.6556 -8.9272 -8.9272 -8.8205 -8.8205 -8.5674 -8.5674 -8.5294 -8.5294 -8.4837 -8.4837 -8.2415 -8.2415 -7.2326 -7.2326 -7.2270 -7.2270 -6.8256 -6.8256 -6.6764 -6.6764 -6.5947 -6.5947 -6.4351 -6.4351 -6.3858 -6.3858 -6.3346 -6.3346 -6.1558 -6.1558 -6.1332 -6.1332 -6.0401 -6.0401 -5.9755 -5.9755 -4.6036 -4.6036 -4.3761 -4.3761 4.3102 4.3102 4.3596 4.3596 4.3810 4.3810 4.5858 4.5858 4.6065 4.6065 4.7859 4.7859 5.6975 5.6975 6.2696 6.2696 6.4421 6.4421 6.6023 6.6023 6.9544 6.9544 6.9860 6.9860 7.2244 7.2244 7.3424 7.3424 7.9408 7.9408 8.0117 8.0117 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 0.8884 0.8884 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 6.6305 ev ! total energy = -417.86642964 Ry Harris-Foulkes estimate = -417.86642964 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -148.83829347 Ry hartree contribution = 97.22370397 Ry xc contribution = -133.12318714 Ry ewald contribution = -233.12783132 Ry smearing contrib. (-TS) = -0.00082169 Ry convergence has been achieved in 15 iterations Writing output data file Ba3N.save init_run : 1.68s CPU 1.78s WALL ( 1 calls) electrons : 73.54s CPU 74.48s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 1.26s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 60.92s CPU 61.69s WALL ( 15 calls) sum_band : 10.39s CPU 10.52s WALL ( 15 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.19s CPU 0.20s WALL ( 16 calls) newd : 1.80s CPU 1.82s WALL ( 16 calls) mix_rho : 0.15s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.14s WALL ( 403 calls) cegterg : 58.66s CPU 59.28s WALL ( 195 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.46s WALL ( 195 calls) addusdens : 0.86s CPU 0.87s WALL ( 15 calls) Called by *egterg: h_psi : 37.64s CPU 38.19s WALL ( 918 calls) s_psi : 2.33s CPU 2.25s WALL ( 918 calls) g_psi : 0.05s CPU 0.06s WALL ( 710 calls) cdiaghg : 14.32s CPU 14.22s WALL ( 905 calls) cegterg:over : 2.09s CPU 2.07s WALL ( 710 calls) cegterg:upda : 1.40s CPU 1.54s WALL ( 710 calls) cegterg:last : 0.50s CPU 0.54s WALL ( 195 calls) cdiaghg:chol : 0.62s CPU 0.64s WALL ( 905 calls) cdiaghg:inve : 0.44s CPU 0.43s WALL ( 905 calls) cdiaghg:para : 0.77s CPU 0.84s WALL ( 1810 calls) Called by h_psi: h_psi:vloc : 32.57s CPU 33.14s WALL ( 918 calls) h_psi:vnl : 4.98s CPU 4.97s WALL ( 918 calls) add_vuspsi : 2.52s CPU 2.57s WALL ( 918 calls) General routines calbec : 3.38s CPU 3.29s WALL ( 1113 calls) fft : 0.48s CPU 0.50s WALL ( 480 calls) ffts : 0.06s CPU 0.05s WALL ( 124 calls) fftw : 36.32s CPU 37.11s WALL ( 204464 calls) interpolate : 0.18s CPU 0.18s WALL ( 124 calls) Parallel routines fft_scatter : 22.25s CPU 22.49s WALL ( 205068 calls) PWSCF : 1m19.18s CPU 1m21.71s WALL This run was terminated on: 22:43:14 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=