Program PWSCF v.5.1.1 starts on 27Jul2015 at 14: 2:19 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 23 6 1698 815 124 Max 39 24 7 1703 838 133 Sum 1237 757 223 54439 26465 4115 bravais-lattice index = 14 lattice parameter (alat) = 7.4266 a.u. unit-cell volume = 552.4127 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.426623 celldm(2)= 1.000000 celldm(3)= 1.557252 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 1.557252 ) 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 0.642157 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) La 3.00 138.90550 La( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1605392), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3210784), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1605392), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3210784), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1605392), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3210784), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1605392), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3210784), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1605392), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3210784), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1605392), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3210784), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1605392), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3210784), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1605392), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3210784), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1605392), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1605392), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1605392), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1605392), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 54439 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 26465 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 216, 32) NL pseudopotentials 0.17 Mb ( 108, 102) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1700) G-vector shells 0.01 Mb ( 809) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 216, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 23.98280, renormalised to 24.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 30.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 6.2 secs total energy = -104.86201875 Ry Harris-Foulkes estimate = -107.30557855 Ry estimated scf accuracy < 5.23792608 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 8.7 secs total energy = -105.65666775 Ry Harris-Foulkes estimate = -108.29301004 Ry estimated scf accuracy < 12.94461909 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 10.7 secs total energy = -106.35513508 Ry Harris-Foulkes estimate = -106.45604167 Ry estimated scf accuracy < 0.74254685 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 6.0 total cpu time spent up to now is 13.4 secs total energy = -106.63144786 Ry Harris-Foulkes estimate = -106.68840404 Ry estimated scf accuracy < 0.21410462 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 2.8 total cpu time spent up to now is 15.1 secs total energy = -106.65970464 Ry Harris-Foulkes estimate = -106.66893057 Ry estimated scf accuracy < 0.01953393 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-05, avg # of iterations = 6.4 total cpu time spent up to now is 18.2 secs total energy = -106.67154604 Ry Harris-Foulkes estimate = -106.68355711 Ry estimated scf accuracy < 0.09227355 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 19.8 secs total energy = -106.67512387 Ry Harris-Foulkes estimate = -106.67579514 Ry estimated scf accuracy < 0.00751292 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 2.4 total cpu time spent up to now is 21.5 secs total energy = -106.67544999 Ry Harris-Foulkes estimate = -106.67579441 Ry estimated scf accuracy < 0.00188836 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-06, avg # of iterations = 5.3 total cpu time spent up to now is 24.5 secs total energy = -106.67695868 Ry Harris-Foulkes estimate = -106.67709736 Ry estimated scf accuracy < 0.00260426 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-06, avg # of iterations = 1.0 total cpu time spent up to now is 26.0 secs total energy = -106.67674659 Ry Harris-Foulkes estimate = -106.67698871 Ry estimated scf accuracy < 0.00151050 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-06, avg # of iterations = 1.0 total cpu time spent up to now is 27.6 secs total energy = -106.67689635 Ry Harris-Foulkes estimate = -106.67682375 Ry estimated scf accuracy < 0.00023572 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-07, avg # of iterations = 3.1 total cpu time spent up to now is 29.4 secs total energy = -106.67679522 Ry Harris-Foulkes estimate = -106.67695127 Ry estimated scf accuracy < 0.00098001 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-07, avg # of iterations = 3.0 total cpu time spent up to now is 31.2 secs total energy = -106.67683170 Ry Harris-Foulkes estimate = -106.67685328 Ry estimated scf accuracy < 0.00007973 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 4.6 total cpu time spent up to now is 33.9 secs total energy = -106.67691739 Ry Harris-Foulkes estimate = -106.67691796 Ry estimated scf accuracy < 0.00027643 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 35.5 secs total energy = -106.67687199 Ry Harris-Foulkes estimate = -106.67691835 Ry estimated scf accuracy < 0.00027187 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 37.0 secs total energy = -106.67686104 Ry Harris-Foulkes estimate = -106.67688103 Ry estimated scf accuracy < 0.00005370 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 4.0 total cpu time spent up to now is 39.4 secs total energy = -106.67687816 Ry Harris-Foulkes estimate = -106.67688697 Ry estimated scf accuracy < 0.00004290 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 1.0 total cpu time spent up to now is 41.0 secs total energy = -106.67688040 Ry Harris-Foulkes estimate = -106.67688073 Ry estimated scf accuracy < 0.00000328 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 4.9 total cpu time spent up to now is 43.9 secs total energy = -106.67688292 Ry Harris-Foulkes estimate = -106.67688267 Ry estimated scf accuracy < 0.00000026 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 5.2 total cpu time spent up to now is 47.1 secs total energy = -106.67688095 Ry Harris-Foulkes estimate = -106.67688442 Ry estimated scf accuracy < 0.00001101 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 5.0 total cpu time spent up to now is 50.3 secs total energy = -106.67688255 Ry Harris-Foulkes estimate = -106.67688293 Ry estimated scf accuracy < 0.00000145 Ry iteration # 22 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 4.2 total cpu time spent up to now is 52.8 secs total energy = -106.67688273 Ry Harris-Foulkes estimate = -106.67688274 Ry estimated scf accuracy < 0.00000005 Ry iteration # 23 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 3.8 total cpu time spent up to now is 54.7 secs total energy = -106.67688273 Ry Harris-Foulkes estimate = -106.67688274 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.53E-11, avg # of iterations = 3.6 total cpu time spent up to now is 56.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3357 PWs) bands (ev): -14.9309 -14.9309 -9.9086 -9.9086 -9.8458 -9.8458 -0.5796 -0.5796 0.4251 0.4251 0.4695 0.4695 0.4714 0.4714 3.3087 3.3087 3.3218 3.3218 5.3238 5.3238 5.6699 5.6699 8.7219 8.7219 8.7290 8.7290 9.2052 9.2052 9.4140 9.4140 9.4905 9.4905 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 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 0.1605 ( 3338 PWs) bands (ev): -14.9169 -14.9169 -9.9166 -9.9057 -9.8551 -9.8424 -0.5114 -0.5110 0.4174 0.4279 0.4398 0.4592 0.4743 0.5061 3.2809 3.2931 3.4237 3.4468 4.9563 4.9573 6.2728 6.2728 7.7312 7.7319 8.6096 8.6224 8.7062 8.7162 9.5511 9.6015 9.8497 9.9716 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 0.0613 0.0586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3211 ( 3302 PWs) bands (ev): -14.9029 -14.9029 -9.9137 -9.9137 -9.8517 -9.8517 -0.4280 -0.4280 0.3867 0.3867 0.4546 0.4546 0.4953 0.4953 3.3960 3.3960 3.4183 3.4183 4.8999 4.8999 6.6409 6.6409 6.9289 6.9289 8.6051 8.6051 8.6090 8.6090 10.1706 10.1708 10.2229 10.2231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3327 PWs) bands (ev): -14.9245 -14.9120 -9.9841 -9.9079 -9.8880 -9.8695 -0.6493 -0.5902 0.1599 0.1673 0.8243 0.8541 1.0304 1.0420 3.1479 3.1632 3.4287 3.4409 5.5475 5.5786 5.9034 5.9149 8.0953 8.1037 8.5920 8.5945 9.1473 9.1658 9.2942 9.3356 9.6920 9.7642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1605 ( 3310 PWs) bands (ev): -14.9181 -14.9054 -9.9799 -9.8997 -9.8858 -9.8659 -0.6160 -0.5516 0.1892 0.1963 0.7896 0.8101 0.9669 0.9880 3.2407 3.2623 3.4387 3.4492 5.3052 5.3089 6.4972 6.5170 7.8886 7.9064 8.1371 8.1464 8.6069 8.6091 9.3195 9.3475 9.9801 10.0732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3211 ( 3304 PWs) bands (ev): -14.9092 -14.8960 -9.9770 -9.8933 -9.8901 -9.8711 -0.5574 -0.4846 0.1925 0.1988 0.8047 0.8257 0.8864 0.9113 3.2452 3.2639 3.5379 3.5600 5.3285 5.3293 6.9233 6.9401 7.0492 7.0556 8.1877 8.1937 8.5322 8.5378 9.5876 9.6030 10.0860 10.1278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3292 PWs) bands (ev): -14.9086 -14.8928 -10.0897 -10.0096 -9.9235 -9.8920 -0.6878 -0.6412 0.3496 0.3668 1.1873 1.1996 1.5722 1.5900 3.4530 3.4762 3.7718 3.7755 5.7985 5.8236 6.2674 6.2774 7.2942 7.3054 8.1216 8.1335 8.7969 8.8053 9.2496 9.2825 9.9606 10.0013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1605 ( 3293 PWs) bands (ev): -14.9153 -14.8994 -10.0700 -9.9879 -9.9127 -9.8863 -0.6994 -0.6529 0.3326 0.3480 1.2055 1.2205 1.5108 1.5292 3.3466 3.3586 3.7376 3.7448 6.0203 6.0352 6.9846 6.9998 7.0555 7.0664 7.9478 7.9720 8.3952 8.4265 8.9229 8.9402 9.8618 9.8872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3211 ( 3302 PWs) bands (ev): -14.9114 -14.8951 -10.0707 -10.0004 -9.9040 -9.8960 -0.6537 -0.5988 0.3083 0.3227 1.1519 1.1698 1.5527 1.5773 3.3733 3.3928 3.8120 3.8377 6.0903 6.0945 6.6643 6.6679 7.3489 7.3757 7.9216 7.9358 8.2930 8.3089 8.6509 8.6642 9.8555 9.8890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3284 PWs) bands (ev): -14.9012 -14.8940 -10.1320 -10.0977 -9.9334 -9.9176 -0.7124 -0.6968 0.7402 0.7520 1.0808 1.0874 2.0070 2.0155 3.9856 3.9907 4.0798 4.1032 5.7310 5.7411 6.4804 6.4876 7.0211 7.0277 7.8095 7.8183 8.5647 8.5724 8.9721 8.9850 9.8785 9.9029 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1605 ( 3304 PWs) bands (ev): -14.9083 -14.9016 -10.1263 -10.0915 -9.9259 -9.9100 -0.7310 -0.7190 0.7276 0.7401 1.1364 1.1463 1.9633 1.9730 3.8813 3.8971 3.9948 4.0235 5.9864 6.0131 6.4745 6.4875 7.2670 7.2729 7.7253 7.7388 8.3459 8.3723 8.6259 8.6316 10.0750 10.0995 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 0.0915 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3211 ( 3288 PWs) bands (ev): -14.9085 -14.9013 -10.1357 -10.1098 -9.9159 -9.9136 -0.7218 -0.7037 0.7294 0.7405 1.1655 1.1761 1.9490 1.9601 3.8673 3.8758 4.1675 4.1753 5.9068 5.9147 6.3222 6.3313 7.2425 7.2574 7.8013 7.8209 8.1000 8.1090 8.6147 8.6222 10.2293 10.2450 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 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3307 PWs) bands (ev): -14.9124 -14.8960 -10.0604 -9.9755 -9.9147 -9.8956 -0.6050 -0.5447 0.1445 0.1492 1.2300 1.2379 1.4009 1.4145 3.3577 3.3827 3.5940 3.5999 5.7855 5.8172 6.1508 6.1524 7.5420 7.5448 8.2851 8.2868 8.9052 8.9090 9.3404 9.3777 10.0555 10.0857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1605 ( 3302 PWs) bands (ev): -14.9115 -14.8949 -10.0500 -9.9609 -9.9153 -9.9001 -0.5787 -0.5135 0.1419 0.1456 1.1775 1.1854 1.3910 1.4047 3.3082 3.3232 3.6734 3.6893 5.8030 5.8120 6.5261 6.5454 7.4467 7.4634 8.1895 8.1931 8.5542 8.5987 8.8798 8.9351 9.8825 9.9106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3211 ( 3310 PWs) bands (ev): -14.9107 -14.8937 -10.0399 -9.9459 -9.9168 -9.9038 -0.5530 -0.4833 0.1376 0.1403 1.1366 1.1404 1.3795 1.3901 3.2705 3.2710 3.7444 3.7645 5.9311 5.9317 6.9209 6.9311 7.2543 7.2778 7.7959 7.8201 8.4519 8.4570 8.8688 8.9106 9.7370 9.7384 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 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3281 PWs) bands (ev): -14.9043 -14.8919 -10.1164 -10.0478 -9.9513 -9.9225 -0.5289 -0.4946 0.4902 0.5013 1.0748 1.0853 1.8214 1.8278 3.8439 3.8594 4.0097 4.0539 5.9576 5.9842 6.1990 6.2203 7.3741 7.4008 7.8252 7.8540 8.6611 8.6868 9.1171 9.1518 10.0690 10.1000 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1605 ( 3297 PWs) bands (ev): -14.9088 -14.8965 -10.1069 -10.0363 -9.9530 -9.9260 -0.5232 -0.4896 0.4452 0.4549 1.1308 1.1415 1.8217 1.8292 3.7834 3.7910 3.9072 3.9228 6.1222 6.1467 6.5874 6.6033 7.2052 7.2382 7.8200 7.8423 8.3278 8.3646 8.8069 8.8756 9.9464 9.9630 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3211 ( 3302 PWs) bands (ev): -14.9074 -14.8948 -10.1106 -10.0475 -9.9512 -9.9361 -0.4958 -0.4578 0.4395 0.4501 1.1294 1.1387 1.8450 1.8553 3.8055 3.8274 3.9397 3.9645 6.1955 6.2072 6.4485 6.4670 7.0841 7.1170 7.9518 7.9757 8.2348 8.3225 8.4925 8.5630 9.9048 9.9212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3278 PWs) bands (ev): -14.9010 -14.8979 -10.1190 -10.0889 -9.9513 -9.9462 -0.5112 -0.5017 0.8328 0.8359 1.0237 1.0276 1.7838 1.7856 3.9793 3.9884 4.1905 4.1969 6.0387 6.0416 6.8398 6.8690 6.8756 6.8837 7.6796 7.7202 8.6177 8.6411 8.9435 8.9492 9.9904 9.9960 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 0.7433 0.1279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1605 ( 3295 PWs) bands (ev): -14.9015 -14.8983 -10.1287 -10.0994 -9.9548 -9.9490 -0.5011 -0.4907 0.8149 0.8184 1.0715 1.0778 1.8103 1.8147 3.9166 3.9245 4.2846 4.2997 6.1064 6.1246 6.2979 6.3091 7.1635 7.1736 7.8052 7.8285 8.2200 8.2882 8.8248 8.9071 10.1467 10.1798 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 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3211 ( 3310 PWs) bands (ev): -14.9019 -14.8988 -10.1376 -10.1088 -9.9576 -9.9546 -0.4883 -0.4784 0.8048 0.8072 1.1084 1.1154 1.8403 1.8458 3.8809 3.8832 4.3672 4.3770 5.9216 5.9272 6.4161 6.4235 6.9959 7.0128 7.7586 7.7614 8.3019 8.3199 8.6045 8.6454 10.2698 10.2818 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 0.0086 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3292 PWs) bands (ev): -14.9037 -14.8987 -10.1030 -10.0387 -9.9947 -9.9701 -0.2077 -0.1907 0.7672 0.7813 0.9684 0.9770 1.4954 1.4998 3.9309 3.9541 4.1593 4.1914 6.5808 6.5888 6.6564 6.6631 7.3928 7.4026 7.4324 7.4473 8.6666 8.7153 8.8572 8.8674 10.4385 10.4610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1605 ( 3297 PWs) bands (ev): -14.9007 -14.8956 -10.1151 -10.0511 -10.0087 -9.9843 -0.1660 -0.1480 0.7474 0.7571 0.9884 0.9920 1.5626 1.5684 3.9546 3.9742 4.2234 4.2516 6.2315 6.2416 6.6696 6.6944 7.2471 7.2571 7.6076 7.6463 8.1211 8.2439 8.9302 9.0496 10.2446 10.2703 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 0.9983 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3211 ( 3294 PWs) bands (ev): -14.8976 -14.8925 -10.1253 -10.0595 -10.0254 -10.0016 -0.1204 -0.1018 0.7158 0.7213 1.0198 1.0216 1.6281 1.6342 4.0269 4.0410 4.2407 4.2513 6.1127 6.1218 6.5125 6.5338 6.9000 6.9107 7.7798 7.7914 8.4060 8.5057 8.5705 8.6022 10.1586 10.1647 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 0.0018 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1605 ( 3310 PWs) bands (ev): -14.9155 -14.9027 -9.9810 -9.9007 -9.8924 -9.8756 -0.5951 -0.5282 0.1620 0.1685 0.8552 0.8940 0.9393 0.9480 3.1618 3.1725 3.5354 3.5559 5.3153 5.3208 6.3799 6.3921 7.7831 7.7967 8.3666 8.3690 8.5904 8.5960 9.3383 9.3984 9.8014 9.8879 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 0.0014 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1605 ( 3293 PWs) bands (ev): -14.9047 -14.8884 -10.0904 -10.0209 -9.9167 -9.9010 -0.6411 -0.5859 0.3251 0.3413 1.1346 1.1496 1.6138 1.6375 3.4684 3.5032 3.8609 3.8931 5.8186 5.8293 6.1659 6.1701 7.4248 7.4457 8.1810 8.1945 8.5584 8.5642 8.8243 8.8409 10.0537 10.1211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1605 ( 3304 PWs) bands (ev): -14.9013 -14.8937 -10.1413 -10.1160 -9.9240 -9.9207 -0.7043 -0.6825 0.7359 0.7464 1.1192 1.1259 1.9930 2.0026 3.9380 3.9578 4.2931 4.3092 5.8155 5.8339 5.9405 5.9435 7.2225 7.2376 7.8409 7.8602 8.4646 8.4751 8.7535 8.7891 10.0794 10.1099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1605 ( 3297 PWs) bands (ev): -14.9030 -14.8902 -10.1210 -10.0597 -9.9487 -9.9318 -0.5011 -0.4622 0.4851 0.4972 1.0704 1.0784 1.8474 1.8565 3.8768 3.9001 4.0566 4.0669 5.9302 5.9490 6.1841 6.1996 7.3398 7.3570 7.8796 7.8908 8.4058 8.4717 8.8189 8.9053 10.0630 10.1024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6941 ev ! total energy = -106.67688274 Ry Harris-Foulkes estimate = -106.67688274 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -111.76205777 Ry hartree contribution = 71.64387090 Ry xc contribution = -30.90554554 Ry ewald contribution = -35.65308901 Ry smearing contrib. (-TS) = -0.00006132 Ry convergence has been achieved in 24 iterations Writing output data file La2O3.save init_run : 2.05s CPU 2.66s WALL ( 1 calls) electrons : 52.12s CPU 52.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.08s CPU 1.18s WALL ( 1 calls) potinit : 0.07s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 44.68s CPU 45.19s WALL ( 24 calls) sum_band : 6.37s CPU 6.49s WALL ( 24 calls) v_of_rho : 0.17s CPU 0.22s WALL ( 25 calls) v_h : 0.01s CPU 0.02s WALL ( 25 calls) v_xc : 0.15s CPU 0.18s WALL ( 25 calls) newd : 0.70s CPU 0.73s WALL ( 25 calls) mix_rho : 0.14s CPU 0.18s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.10s WALL ( 1372 calls) cegterg : 43.00s CPU 43.38s WALL ( 672 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.11s WALL ( 672 calls) addusdens : 0.14s CPU 0.14s WALL ( 24 calls) Called by *egterg: h_psi : 32.02s CPU 33.30s WALL ( 2969 calls) s_psi : 0.86s CPU 0.88s WALL ( 2969 calls) g_psi : 0.05s CPU 0.06s WALL ( 2269 calls) cdiaghg : 7.27s CPU 6.73s WALL ( 2941 calls) cegterg:over : 1.28s CPU 1.22s WALL ( 2269 calls) cegterg:upda : 0.31s CPU 0.53s WALL ( 2269 calls) cegterg:last : 0.16s CPU 0.27s WALL ( 744 calls) Called by h_psi: h_psi:vloc : 29.69s CPU 30.57s WALL ( 2969 calls) h_psi:vnl : 2.32s CPU 2.69s WALL ( 2969 calls) add_vuspsi : 1.16s CPU 1.26s WALL ( 2969 calls) General routines calbec : 1.48s CPU 1.79s WALL ( 3641 calls) fft : 0.41s CPU 0.48s WALL ( 759 calls) ffts : 0.05s CPU 0.04s WALL ( 196 calls) fftw : 34.30s CPU 34.39s WALL ( 287768 calls) interpolate : 0.15s CPU 0.15s WALL ( 196 calls) Parallel routines fft_scatter : 29.57s CPU 24.03s WALL ( 288723 calls) PWSCF : 55.86s CPU 58.81s WALL This run was terminated on: 14: 3:18 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=