Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 2:47 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 18 5 465 321 55 Max 24 19 6 470 334 59 Sum 859 673 211 16865 11791 2085 bravais-lattice index = 14 lattice parameter (alat) = 8.0842 a.u. unit-cell volume = 373.5964 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 8.084240 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 [0,1,0] 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -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 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 16865 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 11791 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 92, 18) NL pseudopotentials 0.02 Mb ( 46, 35) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 470) G-vector shells 0.00 Mb ( 168) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 92, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 35, 2, 18) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 9.98296, renormalised to 10.00000 Starting wfc are 10 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 1.6 secs per-process dynamical memory: 12.7 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 7.0 total cpu time spent up to now is 4.4 secs total energy = -62.78817823 Ry Harris-Foulkes estimate = -62.78825776 Ry estimated scf accuracy < 0.00121430 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.2 total cpu time spent up to now is 5.0 secs total energy = -62.78828148 Ry Harris-Foulkes estimate = -62.78825865 Ry estimated scf accuracy < 0.00007576 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 2.9 total cpu time spent up to now is 5.8 secs total energy = -62.78828760 Ry Harris-Foulkes estimate = -62.78828666 Ry estimated scf accuracy < 0.00000297 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-08, avg # of iterations = 2.9 total cpu time spent up to now is 6.5 secs total energy = -62.78828808 Ry Harris-Foulkes estimate = -62.78828813 Ry estimated scf accuracy < 0.00000012 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 3.1 total cpu time spent up to now is 7.3 secs total energy = -62.78828809 Ry Harris-Foulkes estimate = -62.78828812 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-10, avg # of iterations = 2.9 total cpu time spent up to now is 8.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -21.7280 -21.7280 -8.0873 -8.0873 -5.9745 -5.9745 -5.9745 -5.9745 4.1038 4.1038 8.8018 8.8018 8.8018 8.8019 8.8867 8.8867 10.6559 10.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1453 PWs) bands (ev): -21.7147 -21.7147 -8.1338 -8.1338 -6.0858 -6.0858 -5.9934 -5.9934 4.5091 4.5091 8.3904 8.3904 8.9557 8.9557 9.0377 9.0377 10.4090 10.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1459 PWs) bands (ev): -21.6848 -21.6848 -8.2443 -8.2443 -6.3095 -6.3095 -6.0352 -6.0352 5.3927 5.3927 7.9446 7.9446 8.9120 8.9120 9.0161 9.0161 10.7065 10.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1486 PWs) bands (ev): -21.6606 -21.6606 -8.3387 -8.3387 -6.4658 -6.4658 -6.0682 -6.0682 5.8798 5.8798 8.2483 8.2483 8.6513 8.6513 8.7437 8.7437 11.7667 11.7668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1453 PWs) bands (ev): -21.7147 -21.7147 -8.1338 -8.1338 -6.0858 -6.0858 -5.9934 -5.9934 4.5091 4.5091 8.3904 8.3904 8.9557 8.9557 9.0377 9.0377 10.4090 10.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1455 PWs) bands (ev): -21.7103 -21.7103 -8.1480 -8.1480 -6.0953 -6.0953 -6.0275 -6.0275 4.6440 4.6440 8.1674 8.1674 9.1215 9.1215 9.2040 9.2040 9.7296 9.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1471 PWs) bands (ev): -21.6860 -21.6860 -8.2336 -8.2336 -6.2691 -6.2691 -6.0748 -6.0748 5.4000 5.4000 7.7105 7.7105 8.7555 8.7555 9.3775 9.3775 10.0497 10.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1474 PWs) bands (ev): -21.6598 -21.6598 -8.3292 -8.3292 -6.4385 -6.4385 -6.1219 -6.1219 6.1227 6.1227 7.6992 7.6992 8.3510 8.3510 9.1451 9.1451 11.2996 11.2997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1478 PWs) bands (ev): -21.6517 -21.6517 -8.3594 -8.3594 -6.4882 -6.4882 -6.1364 -6.1364 6.2865 6.2865 7.7915 7.7915 8.4764 8.4764 8.9810 8.9810 11.6958 11.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1467 PWs) bands (ev): -21.6679 -21.6679 -8.3000 -8.3000 -6.3930 -6.3930 -6.1036 -6.1036 5.9868 5.9868 7.7978 7.7978 8.3683 8.3683 9.1448 9.1448 10.4039 10.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1474 PWs) bands (ev): -21.6960 -21.6960 -8.1998 -8.1998 -6.2137 -6.2137 -6.0410 -6.0410 5.1062 5.1062 7.9801 7.9801 8.8810 8.8810 9.3407 9.3407 9.7589 9.7589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1459 PWs) bands (ev): -21.6848 -21.6848 -8.2443 -8.2443 -6.3095 -6.3095 -6.0352 -6.0352 5.3927 5.3927 7.9446 7.9446 8.9120 8.9120 9.0161 9.0161 10.7065 10.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1471 PWs) bands (ev): -21.6860 -21.6860 -8.2336 -8.2336 -6.2691 -6.2691 -6.0748 -6.0748 5.4000 5.4000 7.7105 7.7105 8.7555 8.7555 9.3775 9.3775 10.0497 10.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1487 PWs) bands (ev): -21.6706 -21.6706 -8.2822 -8.2822 -6.3365 -6.3365 -6.1436 -6.1436 5.7584 5.7584 7.2237 7.2237 8.5888 8.5888 10.1038 10.1038 10.2137 10.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1484 PWs) bands (ev): -21.6500 -21.6500 -8.3505 -8.3505 -6.4473 -6.4473 -6.2062 -6.2062 6.2215 6.2215 7.0561 7.0561 8.3786 8.3786 10.2566 10.2566 11.3135 11.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1490 PWs) bands (ev): -21.6398 -21.6398 -8.3824 -8.3824 -6.4964 -6.4964 -6.2495 -6.2495 6.6755 6.6755 7.2030 7.2030 8.2895 8.2895 9.8992 9.8992 11.8049 11.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1484 PWs) bands (ev): -21.6478 -21.6478 -8.3587 -8.3587 -6.4701 -6.4701 -6.2101 -6.2101 6.8802 6.8802 7.4286 7.4286 7.8668 7.8668 9.5833 9.5833 10.7078 10.7078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0414 0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1467 PWs) bands (ev): -21.6679 -21.6679 -8.3000 -8.3000 -6.3930 -6.3930 -6.1036 -6.1036 5.9868 5.9868 7.7978 7.7978 8.3683 8.3683 9.1448 9.1448 10.4039 10.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1486 PWs) bands (ev): -21.6606 -21.6606 -8.3387 -8.3387 -6.4658 -6.4658 -6.0682 -6.0682 5.8798 5.8798 8.2483 8.2483 8.6513 8.6513 8.7437 8.7437 11.7667 11.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1474 PWs) bands (ev): -21.6598 -21.6598 -8.3292 -8.3292 -6.4385 -6.4385 -6.1219 -6.1219 6.1227 6.1227 7.6992 7.6992 8.3510 8.3510 9.1451 9.1451 11.2997 11.2997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1484 PWs) bands (ev): -21.6500 -21.6500 -8.3505 -8.3505 -6.4473 -6.4473 -6.2062 -6.2062 6.2215 6.2215 7.0561 7.0561 8.3786 8.3786 10.2566 10.2566 11.3135 11.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1476 PWs) bands (ev): -21.6385 -21.6385 -8.3875 -8.3875 -6.5058 -6.5058 -6.2340 -6.2340 5.9837 5.9837 6.6850 6.6850 9.2144 9.2144 11.6768 11.6768 11.8045 11.8045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1492 PWs) bands (ev): -21.6339 -21.6339 -8.3998 -8.3998 -6.5173 -6.5173 -6.2681 -6.2681 6.1667 6.1667 6.8123 6.8123 9.0702 9.0702 11.1312 11.1312 12.2181 12.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8638 0.8638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1490 PWs) bands (ev): -21.6398 -21.6398 -8.3824 -8.3824 -6.4964 -6.4964 -6.2495 -6.2495 6.6755 6.6755 7.2030 7.2030 8.2895 8.2895 9.8992 9.8992 11.8049 11.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1478 PWs) bands (ev): -21.6517 -21.6517 -8.3594 -8.3594 -6.4882 -6.4882 -6.1364 -6.1364 6.2865 6.2865 7.7915 7.7915 8.4764 8.4764 8.9810 8.9810 11.6958 11.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1471 PWs) bands (ev): -21.6860 -21.6860 -8.2336 -8.2336 -6.2691 -6.2691 -6.0748 -6.0748 5.4000 5.4000 7.7105 7.7105 8.7555 8.7555 9.3775 9.3775 10.0497 10.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1474 PWs) bands (ev): -21.6960 -21.6960 -8.1998 -8.1998 -6.2137 -6.2137 -6.0410 -6.0410 5.1062 5.1062 7.9801 7.9801 8.8810 8.8810 9.3407 9.3407 9.7589 9.7589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1483 PWs) bands (ev): -21.6635 -21.6635 -8.3083 -8.3083 -6.3884 -6.3884 -6.1535 -6.1535 6.1537 6.1537 7.4491 7.4491 8.1053 8.1053 9.8511 9.8511 10.2448 10.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1485 PWs) bands (ev): -21.6454 -21.6454 -8.3672 -8.3672 -6.4781 -6.4781 -6.2200 -6.2200 6.7862 6.7862 7.3426 7.3426 7.9654 7.9654 9.5928 9.5928 11.2768 11.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9774 0.9774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1474 PWs) bands (ev): -21.6598 -21.6598 -8.3292 -8.3292 -6.4385 -6.4385 -6.1219 -6.1219 6.1227 6.1227 7.6992 7.6992 8.3510 8.3510 9.1451 9.1451 11.2996 11.2997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1467 PWs) bands (ev): -21.6679 -21.6679 -8.3000 -8.3000 -6.3930 -6.3930 -6.1036 -6.1036 5.9868 5.9868 7.7978 7.7978 8.3683 8.3683 9.1448 9.1448 10.4039 10.4039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1483 PWs) bands (ev): -21.6635 -21.6635 -8.3083 -8.3083 -6.3884 -6.3884 -6.1535 -6.1535 6.1537 6.1537 7.4491 7.4491 8.1053 8.1053 9.8511 9.8511 10.2448 10.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1484 PWs) bands (ev): -21.6500 -21.6500 -8.3505 -8.3505 -6.4473 -6.4473 -6.2062 -6.2062 6.2215 6.2215 7.0561 7.0561 8.3786 8.3786 10.2566 10.2566 11.3135 11.3136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1472 PWs) bands (ev): -21.6375 -21.6375 -8.3874 -8.3874 -6.4910 -6.4910 -6.2736 -6.2736 6.4328 6.4328 7.0640 7.0640 8.4154 8.4154 10.3718 10.3718 11.8034 11.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1485 PWs) bands (ev): -21.6354 -21.6354 -8.3916 -8.3916 -6.4877 -6.4877 -6.3040 -6.3040 6.8146 6.8146 7.3758 7.3758 8.0503 8.0503 9.6594 9.6594 11.9236 11.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8427 0.8427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1485 PWs) bands (ev): -21.6454 -21.6454 -8.3672 -8.3672 -6.4781 -6.4781 -6.2200 -6.2200 6.7862 6.7862 7.3426 7.3426 7.9654 7.9654 9.5928 9.5928 11.2768 11.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9774 0.9774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1478 PWs) bands (ev): -21.6517 -21.6517 -8.3594 -8.3594 -6.4882 -6.4882 -6.1364 -6.1364 6.2865 6.2865 7.7915 7.7915 8.4764 8.4764 8.9810 8.9810 11.6958 11.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1485 PWs) bands (ev): -21.6454 -21.6454 -8.3672 -8.3672 -6.4781 -6.4781 -6.2200 -6.2200 6.7862 6.7862 7.3426 7.3426 7.9654 7.9654 9.5928 9.5928 11.2768 11.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9774 0.9774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1472 PWs) bands (ev): -21.6375 -21.6375 -8.3874 -8.3874 -6.4910 -6.4910 -6.2736 -6.2736 6.4328 6.4328 7.0640 7.0640 8.4154 8.4154 10.3718 10.3718 11.8034 11.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1492 PWs) bands (ev): -21.6339 -21.6339 -8.3998 -8.3998 -6.5173 -6.5173 -6.2681 -6.2681 6.1667 6.1667 6.8123 6.8123 9.0702 9.0702 11.1312 11.1312 12.2181 12.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8638 0.8638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1490 PWs) bands (ev): -21.6398 -21.6398 -8.3824 -8.3824 -6.4964 -6.4964 -6.2495 -6.2495 6.6755 6.6755 7.2030 7.2030 8.2895 8.2895 9.8992 9.8992 11.8049 11.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1485 PWs) bands (ev): -21.6454 -21.6454 -8.3672 -8.3672 -6.4781 -6.4781 -6.2200 -6.2200 6.7862 6.7862 7.3426 7.3426 7.9654 7.9654 9.5928 9.5928 11.2768 11.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9774 0.9774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1484 PWs) bands (ev): -21.6478 -21.6478 -8.3587 -8.3587 -6.4701 -6.4701 -6.2101 -6.2101 6.8802 6.8802 7.4286 7.4286 7.8668 7.8668 9.5833 9.5833 10.7078 10.7078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0414 0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1485 PWs) bands (ev): -21.6354 -21.6354 -8.3916 -8.3916 -6.4877 -6.4877 -6.3040 -6.3040 6.8146 6.8146 7.3758 7.3758 8.0503 8.0503 9.6594 9.6594 11.9236 11.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8427 0.8427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8375 ev ! total energy = -62.78828809 Ry Harris-Foulkes estimate = -62.78828809 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -10.32989630 Ry hartree contribution = 7.88876711 Ry xc contribution = -20.24447072 Ry ewald contribution = -40.10255710 Ry smearing contrib. (-TS) = -0.00013108 Ry convergence has been achieved in 6 iterations Writing output data file Ba.save init_run : 0.31s CPU 0.35s WALL ( 1 calls) electrons : 6.24s CPU 6.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.18s CPU 0.20s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.34s CPU 5.58s WALL ( 7 calls) sum_band : 0.77s CPU 0.79s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.01s WALL ( 7 calls) newd : 0.12s CPU 0.12s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 660 calls) cegterg : 5.19s CPU 5.34s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.31s WALL ( 308 calls) addusdens : 0.04s CPU 0.05s WALL ( 7 calls) Called by *egterg: h_psi : 2.30s CPU 2.35s WALL ( 1528 calls) s_psi : 0.07s CPU 0.08s WALL ( 1528 calls) g_psi : 0.01s CPU 0.01s WALL ( 1176 calls) cdiaghg : 2.56s CPU 2.60s WALL ( 1440 calls) cegterg:over : 0.11s CPU 0.13s WALL ( 1176 calls) cegterg:upda : 0.14s CPU 0.12s WALL ( 1176 calls) cegterg:last : 0.04s CPU 0.05s WALL ( 331 calls) cdiaghg:chol : 0.12s CPU 0.15s WALL ( 1440 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 1440 calls) cdiaghg:para : 0.22s CPU 0.20s WALL ( 2880 calls) Called by h_psi: h_psi:vloc : 2.14s CPU 2.15s WALL ( 1528 calls) h_psi:vnl : 0.16s CPU 0.20s WALL ( 1528 calls) add_vuspsi : 0.08s CPU 0.10s WALL ( 1528 calls) General routines calbec : 0.10s CPU 0.12s WALL ( 1836 calls) fft : 0.02s CPU 0.02s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 2.32s CPU 2.37s WALL ( 75064 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 1.38s CPU 1.48s WALL ( 75331 calls) PWSCF : 8.06s CPU 9.43s WALL This run was terminated on: 14: 2:56 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=