Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:56 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 49 30 9 921 432 71 Max 50 31 10 926 447 74 Sum 1793 1101 341 33243 15753 2607 bravais-lattice index = 14 lattice parameter (alat) = 9.3016 a.u. unit-cell volume = 461.0615 (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 = 40.0000 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)= 9.301553 celldm(2)= 1.000000 celldm(3)= 0.572918 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.572918 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.745450 ) PseudoPot. # 1 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 Sr 10.00 87.62000 Sr( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1939389), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.3878779), wk = 0.0088889 k( 4) = ( 0.0000000 0.0000000 0.5818168), wk = 0.0088889 k( 5) = ( 0.0000000 0.0000000 0.7757558), wk = 0.0088889 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.2000000 0.1939389), wk = 0.0355556 k( 8) = ( 0.0000000 0.2000000 0.3878779), wk = 0.0355556 k( 9) = ( 0.0000000 0.2000000 0.5818168), wk = 0.0355556 k( 10) = ( 0.0000000 0.2000000 0.7757558), wk = 0.0355556 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0177778 k( 12) = ( 0.0000000 0.4000000 0.1939389), wk = 0.0355556 k( 13) = ( 0.0000000 0.4000000 0.3878779), wk = 0.0355556 k( 14) = ( 0.0000000 0.4000000 0.5818168), wk = 0.0355556 k( 15) = ( 0.0000000 0.4000000 0.7757558), wk = 0.0355556 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0177778 k( 17) = ( 0.2000000 0.2000000 0.1939389), wk = 0.0355556 k( 18) = ( 0.2000000 0.2000000 0.3878779), wk = 0.0355556 k( 19) = ( 0.2000000 0.2000000 0.5818168), wk = 0.0355556 k( 20) = ( 0.2000000 0.2000000 0.7757558), wk = 0.0355556 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0355556 k( 22) = ( 0.2000000 0.4000000 0.1939389), wk = 0.0711111 k( 23) = ( 0.2000000 0.4000000 0.3878779), wk = 0.0711111 k( 24) = ( 0.2000000 0.4000000 0.5818168), wk = 0.0711111 k( 25) = ( 0.2000000 0.4000000 0.7757558), wk = 0.0711111 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0177778 k( 27) = ( 0.4000000 0.4000000 0.1939389), wk = 0.0355556 k( 28) = ( 0.4000000 0.4000000 0.3878779), wk = 0.0355556 k( 29) = ( 0.4000000 0.4000000 0.5818168), wk = 0.0355556 k( 30) = ( 0.4000000 0.4000000 0.7757558), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0088889 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0088889 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0088889 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.2000000 0.1111111), wk = 0.0355556 k( 8) = ( 0.0000000 0.2000000 0.2222222), wk = 0.0355556 k( 9) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0355556 k( 10) = ( 0.0000000 0.2000000 0.4444444), wk = 0.0355556 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0177778 k( 12) = ( 0.0000000 0.4000000 0.1111111), wk = 0.0355556 k( 13) = ( 0.0000000 0.4000000 0.2222222), wk = 0.0355556 k( 14) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0355556 k( 15) = ( 0.0000000 0.4000000 0.4444444), wk = 0.0355556 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0177778 k( 17) = ( 0.2000000 0.2000000 0.1111111), wk = 0.0355556 k( 18) = ( 0.2000000 0.2000000 0.2222222), wk = 0.0355556 k( 19) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0355556 k( 20) = ( 0.2000000 0.2000000 0.4444444), wk = 0.0355556 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0355556 k( 22) = ( 0.2000000 0.4000000 0.1111111), wk = 0.0711111 k( 23) = ( 0.2000000 0.4000000 0.2222222), wk = 0.0711111 k( 24) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0711111 k( 25) = ( 0.2000000 0.4000000 0.4444444), wk = 0.0711111 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0177778 k( 27) = ( 0.4000000 0.4000000 0.1111111), wk = 0.0355556 k( 28) = ( 0.4000000 0.4000000 0.2222222), wk = 0.0355556 k( 29) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0355556 k( 30) = ( 0.4000000 0.4000000 0.4444444), wk = 0.0355556 Dense grid: 33243 G-vectors FFT dimensions: ( 50, 50, 27) Smooth grid: 15753 G-vectors FFT dimensions: ( 40, 40, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 120, 18) NL pseudopotentials 0.03 Mb ( 60, 34) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.01 Mb ( 923) G-vector shells 0.00 Mb ( 449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 120, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 0.31 Mb ( 2500, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 9.99240, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.5 secs per-process dynamical memory: 13.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.94E-04, avg # of iterations = 1.4 total cpu time spent up to now is 3.1 secs total energy = -70.04889420 Ry Harris-Foulkes estimate = -70.07050047 Ry estimated scf accuracy < 0.04025278 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 2.8 total cpu time spent up to now is 3.7 secs total energy = -70.05774109 Ry Harris-Foulkes estimate = -70.06904109 Ry estimated scf accuracy < 0.02569098 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 1.9 total cpu time spent up to now is 4.3 secs total energy = -70.06152904 Ry Harris-Foulkes estimate = -70.06148326 Ry estimated scf accuracy < 0.00020310 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 6.4 total cpu time spent up to now is 5.4 secs total energy = -70.06159863 Ry Harris-Foulkes estimate = -70.06160255 Ry estimated scf accuracy < 0.00003711 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 1.1 total cpu time spent up to now is 5.9 secs total energy = -70.06160383 Ry Harris-Foulkes estimate = -70.06160286 Ry estimated scf accuracy < 0.00000228 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 2.1 total cpu time spent up to now is 6.5 secs total energy = -70.06160528 Ry Harris-Foulkes estimate = -70.06160505 Ry estimated scf accuracy < 0.00000384 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.0 total cpu time spent up to now is 7.0 secs total energy = -70.06160402 Ry Harris-Foulkes estimate = -70.06160540 Ry estimated scf accuracy < 0.00000846 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 1.9 total cpu time spent up to now is 7.5 secs total energy = -70.06160497 Ry Harris-Foulkes estimate = -70.06160497 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-10, avg # of iterations = 2.1 total cpu time spent up to now is 8.1 secs total energy = -70.06160497 Ry Harris-Foulkes estimate = -70.06160498 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8.6 secs total energy = -70.06160497 Ry Harris-Foulkes estimate = -70.06160498 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 1.8 total cpu time spent up to now is 9.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1967 PWs) bands (ev): -33.7998 -33.7998 -16.2599 -16.2599 -15.3524 -15.3524 -14.1298 -14.1298 0.6574 0.6574 3.3165 3.3165 3.7081 3.7081 5.9319 5.9319 7.3814 7.3814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3060 0.3060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1939 ( 1995 PWs) bands (ev): -33.7446 -33.7446 -16.2500 -16.2500 -15.2993 -15.2993 -14.5147 -14.5147 0.9774 0.9774 3.9110 3.9110 4.0910 4.0910 6.0956 6.0956 6.9529 6.9529 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 0.3879 ( 1967 PWs) bands (ev): -33.6006 -33.6006 -16.3522 -16.3522 -15.2554 -15.2554 -15.1615 -15.1615 1.7768 1.7768 4.5039 4.5039 5.6857 5.6857 5.7661 5.7661 6.1257 6.1257 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 0.5818 ( 1983 PWs) bands (ev): -33.4292 -33.4292 -16.8986 -16.8986 -15.5344 -15.5344 -14.9982 -14.9982 2.9501 2.9501 4.4036 4.4036 4.4463 4.4463 5.4145 5.4145 7.2037 7.2037 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 0.7758 ( 1958 PWs) bands (ev): -33.3125 -33.3125 -17.3952 -17.3952 -15.5215 -15.5215 -14.8874 -14.8874 3.6662 3.6662 3.6906 3.6906 4.4621 4.4621 6.3411 6.3411 6.4087 6.4087 occupation numbers 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 0.2000-0.0000 ( 1971 PWs) bands (ev): -33.7996 -33.7996 -16.2631 -16.2631 -15.3567 -15.3567 -14.1301 -14.1301 0.9360 0.9360 3.3067 3.3067 3.7074 3.7074 5.5174 5.5174 6.6270 6.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4746 0.4746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1939 ( 1968 PWs) bands (ev): -33.7444 -33.7444 -16.2529 -16.2529 -15.3035 -15.3035 -14.5150 -14.5150 1.2611 1.2611 3.8561 3.8561 4.0978 4.0978 5.6825 5.6825 6.5503 6.5503 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 0.2000 0.3879 ( 1981 PWs) bands (ev): -33.6004 -33.6004 -16.3538 -16.3538 -15.2565 -15.2565 -15.1651 -15.1651 2.0398 2.0398 4.3103 4.3103 5.7303 5.7303 5.8564 5.8564 6.1835 6.1835 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 0.2000 0.5818 ( 1968 PWs) bands (ev): -33.4290 -33.4290 -16.8984 -16.8984 -15.5366 -15.5366 -15.0013 -15.0013 3.0654 3.0654 4.2644 4.2644 4.4623 4.4623 5.7720 5.7720 6.9486 6.9486 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 0.2000 0.7758 ( 1961 PWs) bands (ev): -33.3123 -33.3123 -17.3946 -17.3946 -15.5236 -15.5236 -14.8901 -14.8901 3.3101 3.3101 3.7045 3.7045 4.8848 4.8848 6.5186 6.5186 6.8240 6.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4132 0.4132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 1986 PWs) bands (ev): -33.7993 -33.7993 -16.2685 -16.2685 -15.3635 -15.3635 -14.1306 -14.1306 1.5929 1.5929 3.1245 3.1245 3.5242 3.5242 5.1042 5.1042 6.1107 6.1107 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 0.4000 0.1939 ( 1975 PWs) bands (ev): -33.7440 -33.7440 -16.2578 -16.2578 -15.3101 -15.3101 -14.5154 -14.5154 1.9667 1.9667 3.3295 3.3295 4.1500 4.1500 5.2875 5.2875 6.2642 6.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1449 0.1449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3879 ( 1972 PWs) bands (ev): -33.6001 -33.6001 -16.3563 -16.3563 -15.2587 -15.2587 -15.1706 -15.1706 2.7314 2.7314 3.6471 3.6471 5.7614 5.7614 6.0111 6.0111 6.0588 6.0588 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 0.4000 0.5818 ( 1960 PWs) bands (ev): -33.4288 -33.4288 -16.8981 -16.8981 -15.5401 -15.5401 -15.0062 -15.0062 3.1955 3.1955 4.2012 4.2012 4.5246 4.5246 6.5731 6.5731 6.6143 6.6143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.7758 ( 1962 PWs) bands (ev): -33.3121 -33.3121 -17.3937 -17.3937 -15.5271 -15.5271 -14.8944 -14.8944 2.9391 2.9391 3.7474 3.7474 5.4753 5.4753 7.1314 7.1314 7.3083 7.3083 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 = 0.2000 0.2000-0.0000 ( 1963 PWs) bands (ev): -33.7994 -33.7994 -16.2663 -16.2663 -15.3609 -15.3609 -14.1304 -14.1304 1.2168 1.2168 3.3048 3.3048 3.7945 3.7945 4.9355 4.9355 7.1496 7.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5087 0.5087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1939 ( 1968 PWs) bands (ev): -33.7442 -33.7442 -16.2558 -16.2558 -15.3076 -15.3076 -14.5153 -14.5153 1.5478 1.5478 3.9521 3.9521 4.0434 4.0434 5.1311 5.1311 6.9515 6.9515 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 = 0.2000 0.2000 0.3879 ( 1972 PWs) bands (ev): -33.6002 -33.6002 -16.3553 -16.3553 -15.2575 -15.2575 -15.1689 -15.1689 2.2980 2.2980 4.2921 4.2921 5.4169 5.4169 6.0631 6.0631 6.0965 6.0965 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 = 0.2000 0.2000 0.5818 ( 1971 PWs) bands (ev): -33.4289 -33.4289 -16.8982 -16.8982 -15.5387 -15.5387 -15.0044 -15.0044 3.1690 3.1690 4.0040 4.0040 4.7878 4.7878 5.9940 5.9940 6.5535 6.5535 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 = 0.2000 0.2000 0.7758 ( 1966 PWs) bands (ev): -33.3122 -33.3122 -17.3940 -17.3940 -15.5257 -15.5257 -14.8928 -14.8928 3.2922 3.2922 3.4359 3.4359 5.3056 5.3056 6.6774 6.6774 7.2459 7.2459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7233 0.7233 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 1979 PWs) bands (ev): -33.7991 -33.7991 -16.2716 -16.2716 -15.3678 -15.3678 -14.1308 -14.1308 1.8796 1.8796 3.1862 3.1862 3.6365 3.6365 4.6809 4.6809 6.2698 6.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1939 ( 1976 PWs) bands (ev): -33.7438 -33.7438 -16.2606 -16.2606 -15.3141 -15.3141 -14.5157 -14.5157 2.2725 2.2725 3.4642 3.4642 4.1510 4.1510 4.8567 4.8567 6.3788 6.3788 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 = 0.2000 0.4000 0.3879 ( 1966 PWs) bands (ev): -33.5999 -33.5999 -16.3578 -16.3578 -15.2593 -15.2593 -15.1745 -15.1745 2.9733 2.9733 3.8102 3.8102 5.2553 5.2553 5.8164 5.8164 6.2286 6.2286 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 = 0.2000 0.4000 0.5818 ( 1967 PWs) bands (ev): -33.4286 -33.4286 -16.8979 -16.8979 -15.5421 -15.5421 -15.0094 -15.0094 3.2917 3.2917 3.8563 3.8563 5.1498 5.1498 5.9798 5.9798 6.8225 6.8225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7314 0.7314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.7758 ( 1969 PWs) bands (ev): -33.3119 -33.3119 -17.3931 -17.3931 -15.5291 -15.5291 -14.8972 -14.8972 2.9906 2.9906 3.4442 3.4442 5.9813 5.9813 6.8226 6.8226 7.4274 7.4274 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 = 0.4000 0.4000-0.0000 ( 1960 PWs) bands (ev): -33.7987 -33.7987 -16.2766 -16.2766 -15.3745 -15.3745 -14.1312 -14.1312 2.4714 2.4714 3.2644 3.2644 4.0424 4.0424 4.1025 4.1025 6.0822 6.0822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9528 0.9528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1939 ( 1978 PWs) bands (ev): -33.7435 -33.7435 -16.2652 -16.2652 -15.3206 -15.3206 -14.5161 -14.5161 3.0042 3.0042 3.6506 3.6506 4.1218 4.1218 4.3503 4.3503 6.1536 6.1536 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 = 0.4000 0.4000 0.3879 ( 1973 PWs) bands (ev): -33.5996 -33.5996 -16.3603 -16.3603 -15.2607 -15.2607 -15.1805 -15.1805 3.5461 3.5461 4.0852 4.0852 4.5358 4.5358 5.5648 5.5648 6.5542 6.5542 occupation numbers 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 = 0.4000 0.4000 0.5818 ( 1958 PWs) bands (ev): -33.4283 -33.4283 -16.8976 -16.8976 -15.5454 -15.5454 -15.0143 -15.0143 3.4712 3.4712 3.6001 3.6001 5.3617 5.3617 6.2769 6.2769 7.0989 7.0989 occupation numbers 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 = 0.4000 0.4000 0.7758 ( 1957 PWs) bands (ev): -33.3117 -33.3117 -17.3922 -17.3922 -15.5324 -15.5324 -14.9015 -14.9015 3.0653 3.0653 3.1049 3.1049 6.3884 6.3884 7.2734 7.2734 7.6260 7.6260 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 the Fermi energy is 3.3053 ev ! total energy = -70.06160498 Ry Harris-Foulkes estimate = -70.06160498 Ry estimated scf accuracy < 4.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -38.99189628 Ry hartree contribution = 19.86685037 Ry xc contribution = -18.30746533 Ry ewald contribution = -32.62882945 Ry smearing contrib. (-TS) = -0.00026429 Ry convergence has been achieved in 11 iterations Writing output data file Sr.save init_run : 0.33s CPU 0.38s WALL ( 1 calls) electrons : 7.40s CPU 7.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.16s CPU 0.18s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.88s CPU 6.12s WALL ( 12 calls) sum_band : 1.24s CPU 1.27s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.02s WALL ( 12 calls) newd : 0.24s CPU 0.25s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 750 calls) cegterg : 5.67s CPU 5.81s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.35s WALL ( 360 calls) addusdens : 0.16s CPU 0.16s WALL ( 12 calls) Called by *egterg: h_psi : 3.28s CPU 3.46s WALL ( 1289 calls) s_psi : 0.08s CPU 0.08s WALL ( 1289 calls) g_psi : 0.00s CPU 0.01s WALL ( 899 calls) cdiaghg : 2.03s CPU 2.00s WALL ( 1229 calls) cegterg:over : 0.12s CPU 0.12s WALL ( 899 calls) cegterg:upda : 0.10s CPU 0.10s WALL ( 899 calls) cegterg:last : 0.05s CPU 0.05s WALL ( 373 calls) cdiaghg:chol : 0.17s CPU 0.12s WALL ( 1229 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 1229 calls) cdiaghg:para : 0.13s CPU 0.16s WALL ( 2458 calls) Called by h_psi: h_psi:vloc : 3.09s CPU 3.26s WALL ( 1289 calls) h_psi:vnl : 0.19s CPU 0.20s WALL ( 1289 calls) add_vuspsi : 0.09s CPU 0.10s WALL ( 1289 calls) General routines calbec : 0.10s CPU 0.12s WALL ( 1649 calls) fft : 0.05s CPU 0.05s WALL ( 366 calls) ffts : 0.02s CPU 0.01s WALL ( 96 calls) fftw : 3.60s CPU 3.70s WALL ( 76420 calls) interpolate : 0.03s CPU 0.02s WALL ( 96 calls) Parallel routines fft_scatter : 1.70s CPU 1.79s WALL ( 76882 calls) PWSCF : 9.04s CPU 10.43s WALL This run was terminated on: 21:16: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=