Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 9:28 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 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 50 35 10 2406 1403 214 Max 51 36 11 2413 1422 219 Sum 1825 1277 367 86747 50791 7785 bravais-lattice index = 14 lattice parameter (alat) = 7.2830 a.u. unit-cell volume = 1204.0502 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 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)= 7.283004 celldm(2)= 1.648677 celldm(3)= 1.890503 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.648677 0.000000 ) a(3) = ( 0.000000 0.000000 1.890503 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.606547 -0.000000 ) b(3) = ( 0.000000 0.000000 0.528960 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8243383 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9452517 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8243383 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9452517 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8243383 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9452517 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8243383 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9452517 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1763199), wk = 0.0370370 k( 3) = ( 0.0000000 0.2021824 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.2021824 0.1763199), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1763199), wk = 0.0740741 k( 7) = ( 0.1666667 0.2021824 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.2021824 0.1763199), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1763199), wk = 0.0740741 k( 11) = ( 0.3333333 0.2021824 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.2021824 0.1763199), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1763199), wk = 0.0370370 k( 15) = ( -0.5000000 0.2021824 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.2021824 0.1763199), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 86747 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 50791 G-vectors FFT dimensions: ( 32, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 384, 58) NL pseudopotentials 0.45 Mb ( 192, 152) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2413) G-vector shells 0.01 Mb ( 1205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 384, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.27 Mb ( 152, 2, 58) Arrays for rho mixing 0.62 Mb ( 5120, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.96953, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 26.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 5.1 secs total energy = -290.53357324 Ry Harris-Foulkes estimate = -290.80687184 Ry estimated scf accuracy < 0.58012660 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 4.0 total cpu time spent up to now is 7.4 secs total energy = -290.63057006 Ry Harris-Foulkes estimate = -290.63594401 Ry estimated scf accuracy < 0.01261211 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.63E-05, avg # of iterations = 8.7 total cpu time spent up to now is 11.4 secs total energy = -290.63494913 Ry Harris-Foulkes estimate = -290.63471302 Ry estimated scf accuracy < 0.00090155 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.88E-06, avg # of iterations = 6.4 total cpu time spent up to now is 14.2 secs total energy = -290.63516895 Ry Harris-Foulkes estimate = -290.63514717 Ry estimated scf accuracy < 0.00008655 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs total energy = -290.63519066 Ry Harris-Foulkes estimate = -290.63518546 Ry estimated scf accuracy < 0.00000327 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-09, avg # of iterations = 2.9 total cpu time spent up to now is 18.5 secs total energy = -290.63519196 Ry Harris-Foulkes estimate = -290.63519204 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-10, avg # of iterations = 2.1 total cpu time spent up to now is 20.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6299 PWs) bands (ev): -28.7723 -28.7723 -28.7318 -28.7318 -28.7289 -28.7289 -28.7237 -28.7237 -11.6377 -11.6377 -11.6016 -11.6016 -11.5953 -11.5953 -11.4058 -11.4058 -10.5889 -10.5889 -10.5612 -10.5612 -10.5269 -10.5269 -10.3885 -10.3885 -10.3291 -10.3291 -10.2996 -10.2996 -10.2373 -10.2373 -10.2332 -10.2332 0.3199 0.3199 2.7669 2.7669 2.8253 2.8253 2.9603 2.9603 3.5703 3.5703 3.6925 3.6925 3.7693 3.7693 4.4894 4.4894 8.6766 8.6766 8.6790 8.6790 9.4528 9.4528 9.7694 9.7694 10.0169 10.0172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1763 ( 6316 PWs) bands (ev): -28.7647 -28.7647 -28.7470 -28.7470 -28.7225 -28.7225 -28.7225 -28.7225 -11.6341 -11.6341 -11.6249 -11.6249 -11.5271 -11.5271 -11.4425 -11.4425 -10.5938 -10.5938 -10.5871 -10.5871 -10.4412 -10.4412 -10.3807 -10.3807 -10.3346 -10.3346 -10.3177 -10.3177 -10.2832 -10.2832 -10.2495 -10.2495 0.7087 0.7087 1.6962 1.6962 3.0771 3.0771 3.4677 3.4677 3.6029 3.6029 3.6387 3.6387 3.9186 3.9186 4.4245 4.4245 8.2781 8.2781 8.5923 8.5923 8.9532 8.9532 9.0274 9.0274 9.9927 9.9927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2022-0.0000 ( 6352 PWs) bands (ev): -28.7606 -28.7606 -28.7374 -28.7374 -28.7307 -28.7307 -28.7281 -28.7281 -11.6180 -11.6180 -11.6134 -11.6134 -11.5686 -11.5686 -11.4572 -11.4572 -10.5758 -10.5758 -10.5538 -10.5538 -10.5078 -10.5078 -10.3541 -10.3541 -10.3298 -10.3298 -10.3013 -10.3013 -10.2814 -10.2814 -10.2499 -10.2499 0.8072 0.8072 1.9451 1.9451 2.9370 2.9370 3.0272 3.0272 3.5296 3.5296 3.6041 3.6041 4.0917 4.0917 4.4251 4.4251 8.5306 8.5306 8.8107 8.8107 8.8223 8.8223 9.3065 9.3065 9.8251 9.8251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2022 0.1763 ( 6343 PWs) bands (ev): -28.7547 -28.7547 -28.7420 -28.7420 -28.7321 -28.7321 -28.7280 -28.7280 -11.6124 -11.6124 -11.5884 -11.5884 -11.5567 -11.5567 -11.4886 -11.4886 -10.5647 -10.5647 -10.5321 -10.5321 -10.4900 -10.4900 -10.3930 -10.3930 -10.3393 -10.3393 -10.3144 -10.3144 -10.2819 -10.2819 -10.2598 -10.2598 1.1558 1.1558 1.9846 1.9846 2.2882 2.2882 2.8726 2.8726 3.7672 3.7672 3.9291 3.9291 4.0697 4.0697 4.3580 4.3580 8.2994 8.2994 8.5692 8.5692 8.6422 8.6422 8.9384 8.9384 10.0582 10.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 6334 PWs) bands (ev): -28.7647 -28.7647 -28.7295 -28.7295 -28.7238 -28.7238 -28.7193 -28.7193 -11.6407 -11.6407 -11.6121 -11.6121 -11.5968 -11.5968 -11.4402 -11.4402 -10.5925 -10.5925 -10.5497 -10.5497 -10.5134 -10.5134 -10.4310 -10.4310 -10.3828 -10.3828 -10.3492 -10.3492 -10.3025 -10.3025 -10.2452 -10.2452 0.6642 0.6642 2.9013 2.9013 2.9933 2.9933 3.0394 3.0394 3.5031 3.5031 3.6492 3.6492 3.7791 3.7791 4.3082 4.3082 8.6982 8.6982 8.7348 8.7348 9.0050 9.0050 9.0205 9.0205 9.7500 9.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1763 ( 6326 PWs) bands (ev): -28.7579 -28.7579 -28.7421 -28.7421 -28.7189 -28.7189 -28.7184 -28.7184 -11.6379 -11.6379 -11.6296 -11.6296 -11.5443 -11.5443 -11.4726 -11.4726 -10.5889 -10.5889 -10.5710 -10.5710 -10.4589 -10.4589 -10.4252 -10.4252 -10.3842 -10.3842 -10.3551 -10.3551 -10.3260 -10.3260 -10.2688 -10.2688 1.0228 1.0228 1.9359 1.9359 3.1854 3.1854 3.4313 3.4313 3.5446 3.5446 3.5821 3.5821 3.9088 3.9088 4.2539 4.2539 8.3861 8.3861 8.8042 8.8042 8.8202 8.8202 9.1211 9.1211 9.4967 9.4967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2022-0.0000 ( 6337 PWs) bands (ev): -28.7537 -28.7537 -28.7319 -28.7319 -28.7277 -28.7277 -28.7239 -28.7239 -11.6290 -11.6290 -11.6092 -11.6092 -11.5814 -11.5814 -11.4854 -11.4854 -10.5940 -10.5940 -10.5333 -10.5333 -10.5175 -10.5175 -10.3936 -10.3936 -10.3701 -10.3701 -10.3396 -10.3396 -10.3230 -10.3230 -10.2838 -10.2838 1.1149 1.1149 2.1644 2.1644 3.1106 3.1106 3.1499 3.1499 3.5000 3.5000 3.6304 3.6304 3.9454 3.9454 4.2155 4.2155 8.4152 8.4152 8.4584 8.4584 8.8439 8.8439 9.0668 9.0668 9.4750 9.4750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2022 0.1763 ( 6342 PWs) bands (ev): -28.7484 -28.7484 -28.7371 -28.7371 -28.7277 -28.7277 -28.7241 -28.7241 -11.6195 -11.6195 -11.5985 -11.5985 -11.5695 -11.5695 -11.5129 -11.5129 -10.5692 -10.5692 -10.5347 -10.5347 -10.4964 -10.4964 -10.4239 -10.4239 -10.3813 -10.3813 -10.3530 -10.3530 -10.3157 -10.3157 -10.2907 -10.2907 1.4355 1.4355 2.2027 2.2027 2.4719 2.4719 2.9968 2.9968 3.7051 3.7051 3.8430 3.8430 3.9609 3.9609 4.1832 4.1832 8.2695 8.2695 8.5667 8.5667 8.7186 8.7186 8.8836 8.8836 9.4581 9.4581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 6334 PWs) bands (ev): -28.7473 -28.7473 -28.7269 -28.7269 -28.7132 -28.7132 -28.7106 -28.7106 -11.6525 -11.6525 -11.6369 -11.6369 -11.6069 -11.6069 -11.5237 -11.5237 -10.6017 -10.6017 -10.5525 -10.5525 -10.5227 -10.5227 -10.4975 -10.4975 -10.4396 -10.4396 -10.4267 -10.4267 -10.3981 -10.3981 -10.2750 -10.2750 1.5592 1.5592 3.1453 3.1453 3.1772 3.1772 3.2571 3.2571 3.3929 3.3929 3.5354 3.5354 3.5441 3.5441 3.8607 3.8607 8.0873 8.0873 8.1785 8.1785 8.9162 8.9162 8.9505 8.9505 9.4598 9.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1763 ( 6361 PWs) bands (ev): -28.7430 -28.7430 -28.7332 -28.7332 -28.7114 -28.7114 -28.7105 -28.7105 -11.6506 -11.6506 -11.6442 -11.6442 -11.5864 -11.5864 -11.5458 -11.5458 -10.5937 -10.5937 -10.5562 -10.5562 -10.5204 -10.5204 -10.4960 -10.4960 -10.4634 -10.4634 -10.4458 -10.4458 -10.3419 -10.3419 -10.2865 -10.2865 1.8236 1.8236 2.5012 2.5012 3.3058 3.3058 3.3340 3.3340 3.4202 3.4202 3.4458 3.4458 3.6351 3.6351 3.8057 3.8057 8.1889 8.1889 8.8250 8.8250 8.9091 8.9091 9.0266 9.0266 9.2540 9.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2022-0.0000 ( 6337 PWs) bands (ev): -28.7383 -28.7383 -28.7233 -28.7233 -28.7206 -28.7206 -28.7159 -28.7159 -11.6459 -11.6459 -11.6189 -11.6189 -11.6137 -11.6137 -11.5547 -11.5547 -10.6236 -10.6236 -10.5618 -10.5618 -10.5215 -10.5215 -10.4805 -10.4805 -10.4425 -10.4425 -10.3947 -10.3947 -10.3631 -10.3631 -10.3131 -10.3131 1.9005 1.9005 2.6611 2.6611 3.2912 3.2912 3.3793 3.3793 3.4742 3.4742 3.5845 3.5845 3.5977 3.5977 3.7293 3.7293 7.7006 7.7006 7.9711 7.9711 8.6760 8.6760 8.7809 8.7809 9.2405 9.2405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2022 0.1763 ( 6357 PWs) bands (ev): -28.7351 -28.7351 -28.7279 -28.7279 -28.7186 -28.7186 -28.7165 -28.7165 -11.6392 -11.6392 -11.6264 -11.6264 -11.6029 -11.6029 -11.5730 -11.5730 -10.5971 -10.5971 -10.5668 -10.5668 -10.5307 -10.5307 -10.5108 -10.5108 -10.4257 -10.4257 -10.3976 -10.3976 -10.3433 -10.3433 -10.3173 -10.3173 2.1280 2.1280 2.6774 2.6774 2.8658 2.8658 3.1797 3.1797 3.5341 3.5341 3.5708 3.5708 3.6733 3.6733 3.7746 3.7746 8.0114 8.0114 8.2689 8.2689 8.6626 8.6626 8.7731 8.7731 9.6038 9.6038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6380 PWs) bands (ev): -28.7321 -28.7321 -28.7321 -28.7321 -28.7071 -28.7071 -28.7071 -28.7071 -11.6573 -11.6573 -11.6573 -11.6573 -11.5937 -11.5937 -11.5937 -11.5937 -10.5923 -10.5923 -10.5923 -10.5923 -10.5320 -10.5320 -10.5320 -10.5320 -10.4737 -10.4737 -10.4737 -10.4737 -10.3318 -10.3318 -10.3318 -10.3318 2.6718 2.6718 2.6718 2.6718 3.2694 3.2694 3.2694 3.2694 3.4290 3.4290 3.4290 3.4290 3.4466 3.4466 3.4466 3.4466 8.2790 8.2790 8.2790 8.2790 8.5131 8.5131 8.5131 8.5132 9.1385 9.1385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1763 ( 6340 PWs) bands (ev): -28.7321 -28.7321 -28.7321 -28.7321 -28.7071 -28.7071 -28.7071 -28.7071 -11.6571 -11.6571 -11.6557 -11.6557 -11.6014 -11.6014 -11.6007 -11.6007 -10.5995 -10.5995 -10.5784 -10.5784 -10.5504 -10.5504 -10.5391 -10.5391 -10.4784 -10.4784 -10.4656 -10.4656 -10.3157 -10.3157 -10.3122 -10.3122 2.7559 2.7559 2.7562 2.7562 3.2310 3.2310 3.2402 3.2402 3.2985 3.2985 3.3032 3.3032 3.3733 3.3733 3.3887 3.3887 8.3694 8.3694 8.3731 8.3731 9.0286 9.0286 9.0572 9.0572 9.1876 9.1877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2022 0.0000 ( 6352 PWs) bands (ev): -28.7259 -28.7259 -28.7259 -28.7259 -28.7134 -28.7134 -28.7134 -28.7134 -11.6474 -11.6474 -11.6474 -11.6474 -11.6102 -11.6102 -11.6102 -11.6102 -10.6147 -10.6147 -10.6147 -10.6147 -10.5368 -10.5368 -10.5368 -10.5368 -10.4281 -10.4281 -10.4281 -10.4281 -10.3430 -10.3430 -10.3430 -10.3430 2.8494 2.8494 2.8494 2.8494 3.1520 3.1520 3.1520 3.1520 3.4652 3.4652 3.4652 3.4652 3.4832 3.4832 3.4832 3.4832 7.9959 7.9959 7.9959 7.9959 8.2845 8.2845 8.2845 8.2845 9.1799 9.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2022 0.1763 ( 6346 PWs) bands (ev): -28.7258 -28.7258 -28.7258 -28.7258 -28.7134 -28.7134 -28.7134 -28.7134 -11.6478 -11.6478 -11.6472 -11.6472 -11.6172 -11.6172 -11.6171 -11.6171 -10.6027 -10.6027 -10.6009 -10.6009 -10.5678 -10.5678 -10.5564 -10.5564 -10.4198 -10.4198 -10.4077 -10.4077 -10.3356 -10.3356 -10.3325 -10.3325 2.8898 2.8898 2.8909 2.8909 3.1054 3.1054 3.1115 3.1115 3.3957 3.3957 3.3959 3.3959 3.4153 3.4153 3.4255 3.4255 8.1792 8.1792 8.1877 8.1877 8.5513 8.5513 8.5569 8.5569 9.3932 9.3972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2249 ev ! total energy = -290.63519201 Ry Harris-Foulkes estimate = -290.63519200 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.53400402 Ry hartree contribution = 45.38664224 Ry xc contribution = -79.27839226 Ry ewald contribution = -190.20943797 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file SrH2.save init_run : 0.89s CPU 1.00s WALL ( 1 calls) electrons : 18.26s CPU 18.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.71s CPU 0.75s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 15.55s CPU 15.77s WALL ( 7 calls) sum_band : 2.21s CPU 2.24s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.03s WALL ( 8 calls) newd : 0.49s CPU 0.51s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 240 calls) cegterg : 14.74s CPU 14.91s WALL ( 112 calls) Called by sum_band: sum_band:bec : 0.51s CPU 0.50s WALL ( 112 calls) addusdens : 0.23s CPU 0.24s WALL ( 7 calls) Called by *egterg: h_psi : 8.08s CPU 8.27s WALL ( 652 calls) s_psi : 0.61s CPU 0.62s WALL ( 652 calls) g_psi : 0.03s CPU 0.03s WALL ( 524 calls) cdiaghg : 4.73s CPU 4.84s WALL ( 636 calls) cegterg:over : 0.59s CPU 0.60s WALL ( 524 calls) cegterg:upda : 0.64s CPU 0.58s WALL ( 524 calls) cegterg:last : 0.16s CPU 0.16s WALL ( 112 calls) cdiaghg:chol : 0.29s CPU 0.28s WALL ( 636 calls) cdiaghg:inve : 0.14s CPU 0.18s WALL ( 636 calls) cdiaghg:para : 0.34s CPU 0.31s WALL ( 1272 calls) Called by h_psi: h_psi:vloc : 6.71s CPU 6.86s WALL ( 652 calls) h_psi:vnl : 1.33s CPU 1.37s WALL ( 652 calls) add_vuspsi : 0.67s CPU 0.71s WALL ( 652 calls) General routines calbec : 0.85s CPU 0.86s WALL ( 764 calls) fft : 0.08s CPU 0.06s WALL ( 232 calls) ffts : 0.00s CPU 0.01s WALL ( 60 calls) fftw : 7.38s CPU 7.52s WALL ( 88880 calls) interpolate : 0.03s CPU 0.03s WALL ( 60 calls) Parallel routines fft_scatter : 2.88s CPU 3.08s WALL ( 89172 calls) PWSCF : 21.21s CPU 22.31s WALL This run was terminated on: 19: 9:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=