Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:45 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 37 28 8 1779 1169 178 Max 38 29 9 1788 1189 183 Sum 1353 1033 293 64199 42487 6461 bravais-lattice index = 14 lattice parameter (alat) = 8.0389 a.u. unit-cell volume = 890.2644 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 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)= 8.038894 celldm(2)= 1.000000 celldm(3)= 1.713681 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 1.713681 ) 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 0.583539 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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. # 3 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) Br 7.00 79.90400 Br( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1945130), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1945130), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1945130), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.1945130), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1945130), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.1945130), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.1945130), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.1945130), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.1945130), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.1945130), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.1945130), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.1945130), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.1945130), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.1945130), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.1945130), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 Dense grid: 64199 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 42487 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 328, 44) NL pseudopotentials 0.25 Mb ( 164, 100) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1786) G-vector shells 0.01 Mb ( 865) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 328, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 100, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.98473, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.45E-04, avg # of iterations = 1.8 total cpu time spent up to now is 6.8 secs total energy = -202.89047511 Ry Harris-Foulkes estimate = -203.10950794 Ry estimated scf accuracy < 0.34616062 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-04, avg # of iterations = 4.2 total cpu time spent up to now is 9.5 secs total energy = -202.94814002 Ry Harris-Foulkes estimate = -203.05110114 Ry estimated scf accuracy < 0.17661693 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 3.8 total cpu time spent up to now is 12.0 secs total energy = -202.99708078 Ry Harris-Foulkes estimate = -203.00338875 Ry estimated scf accuracy < 0.01360070 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 3.8 total cpu time spent up to now is 14.3 secs total energy = -203.00036670 Ry Harris-Foulkes estimate = -203.00028070 Ry estimated scf accuracy < 0.00025341 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-07, avg # of iterations = 6.7 total cpu time spent up to now is 17.6 secs total energy = -203.00046290 Ry Harris-Foulkes estimate = -203.00046106 Ry estimated scf accuracy < 0.00002679 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.7 secs total energy = -203.00046827 Ry Harris-Foulkes estimate = -203.00046776 Ry estimated scf accuracy < 0.00000064 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 2.4 total cpu time spent up to now is 21.9 secs total energy = -203.00046848 Ry Harris-Foulkes estimate = -203.00046845 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 3.0 total cpu time spent up to now is 24.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5299 PWs) bands (ev): -28.5800 -28.5800 -28.5266 -28.5266 -11.4596 -11.4596 -11.2883 -11.2883 -10.3945 -10.3945 -10.2657 -10.2657 -10.2048 -10.2048 -10.0774 -10.0774 -8.9234 -8.9234 -8.5971 -8.5971 1.3669 1.3669 3.0160 3.0160 3.0759 3.0759 3.3590 3.3590 3.5665 3.5665 3.5755 3.5755 3.7809 3.7809 4.0081 4.0081 9.2704 9.2704 9.6762 9.6762 9.8676 9.8676 9.9204 9.9204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1945 ( 5307 PWs) bands (ev): -28.5799 -28.5799 -28.5267 -28.5267 -11.4554 -11.4554 -11.2978 -11.2978 -10.3834 -10.3834 -10.2650 -10.2650 -10.2374 -10.2374 -10.0781 -10.0781 -8.8239 -8.8239 -8.6564 -8.6564 1.4689 1.4689 2.3658 2.3658 3.0413 3.0413 3.3116 3.3116 3.4626 3.4626 3.5723 3.5723 3.8309 3.8309 4.8160 4.8160 9.0406 9.0406 9.2614 9.2614 9.9416 9.9416 9.9910 9.9910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 5296 PWs) bands (ev): -28.5727 -28.5727 -28.5294 -28.5294 -11.4648 -11.4648 -11.3293 -11.3293 -10.4065 -10.4065 -10.3289 -10.3289 -10.1970 -10.1970 -10.1242 -10.1242 -8.7966 -8.7966 -8.5620 -8.5620 1.5706 1.5706 2.5087 2.5087 2.7201 2.7201 3.2222 3.2222 3.2894 3.2894 3.5731 3.5731 3.9399 3.9399 4.6117 4.6117 9.2360 9.2360 9.5344 9.5344 9.6197 9.6197 9.7301 9.7301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1945 ( 5299 PWs) bands (ev): -28.5726 -28.5726 -28.5295 -28.5295 -11.4633 -11.4633 -11.3370 -11.3370 -10.4062 -10.4062 -10.3392 -10.3392 -10.1963 -10.1963 -10.1245 -10.1245 -8.7338 -8.7338 -8.5952 -8.5952 1.4775 1.4775 2.3306 2.3306 2.8242 2.8242 3.1338 3.1338 3.3335 3.3335 3.5872 3.5872 3.9001 3.9001 4.7629 4.7629 9.3299 9.3299 9.5474 9.5474 9.7431 9.7431 10.1655 10.1655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 5312 PWs) bands (ev): -28.5557 -28.5557 -28.5391 -28.5391 -11.4652 -11.4652 -11.4154 -11.4154 -10.4452 -10.4452 -10.3971 -10.3971 -10.2021 -10.2021 -10.1444 -10.1444 -8.6055 -8.6055 -8.5289 -8.5289 1.8114 1.8114 1.9300 1.9300 2.4413 2.4413 2.9546 2.9546 3.2347 3.2347 3.3623 3.3623 4.4048 4.4048 4.7508 4.7508 9.6004 9.6004 9.6376 9.6376 9.6617 9.6617 9.7891 9.7891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1945 ( 5316 PWs) bands (ev): -28.5556 -28.5556 -28.5391 -28.5391 -11.4678 -11.4678 -11.4203 -11.4203 -10.4512 -10.4512 -10.4052 -10.4052 -10.1901 -10.1901 -10.1408 -10.1408 -8.5868 -8.5868 -8.5278 -8.5278 1.4762 1.4762 1.8520 1.8520 2.8105 2.8105 3.1531 3.1531 3.2590 3.2590 3.4500 3.4500 4.1219 4.1219 4.4645 4.4645 9.8575 9.8575 9.8772 9.8772 10.2927 10.2927 10.4302 10.4304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 5313 PWs) bands (ev): -28.5663 -28.5663 -28.5313 -28.5313 -11.4641 -11.4641 -11.3588 -11.3588 -10.3951 -10.3951 -10.3675 -10.3675 -10.2354 -10.2354 -10.1276 -10.1276 -8.7399 -8.7399 -8.5519 -8.5519 1.7935 1.7935 2.4813 2.4813 2.5976 2.5976 2.7924 2.7924 3.2787 3.2787 3.5362 3.5362 3.8789 3.8789 4.6595 4.6595 9.4273 9.4273 9.4685 9.4685 9.7729 9.7729 10.0563 10.0563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1945 ( 5316 PWs) bands (ev): -28.5663 -28.5663 -28.5314 -28.5314 -11.4636 -11.4636 -11.3651 -11.3651 -10.4072 -10.4072 -10.3688 -10.3688 -10.2287 -10.2287 -10.1280 -10.1280 -8.6895 -8.6895 -8.5756 -8.5756 1.6421 1.6421 2.3013 2.3013 2.7039 2.7039 2.9655 2.9655 3.1642 3.1642 3.4282 3.4282 4.0465 4.0465 4.6413 4.6413 9.6409 9.6409 9.8934 9.8934 10.1390 10.1390 10.1983 10.1983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 5333 PWs) bands (ev): -28.5519 -28.5519 -28.5385 -28.5385 -11.4602 -11.4602 -11.4197 -11.4197 -10.4532 -10.4532 -10.3554 -10.3554 -10.2522 -10.2522 -10.1485 -10.1485 -8.6354 -8.6354 -8.5639 -8.5639 2.0216 2.0216 2.1039 2.1039 2.4918 2.4918 2.9401 2.9401 3.0257 3.0257 3.2356 3.2356 4.1396 4.1396 4.4807 4.4807 9.3620 9.3620 9.6954 9.6954 10.1855 10.1855 10.5549 10.5550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1945 ( 5325 PWs) bands (ev): -28.5519 -28.5519 -28.5385 -28.5385 -11.4621 -11.4621 -11.4233 -11.4233 -10.4626 -10.4626 -10.3606 -10.3606 -10.2463 -10.2463 -10.1436 -10.1436 -8.6104 -8.6104 -8.5658 -8.5658 1.7687 1.7687 1.9791 1.9791 2.6927 2.6927 2.9654 2.9654 3.1110 3.1110 3.3054 3.3054 4.1065 4.1065 4.3430 4.3430 9.7580 9.7580 10.1439 10.1439 10.5157 10.5157 10.6856 10.6856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5326 PWs) bands (ev): -28.5442 -28.5442 -28.5391 -28.5391 -11.4541 -11.4541 -11.4354 -11.4354 -10.4414 -10.4414 -10.3436 -10.3436 -10.2637 -10.2637 -10.1702 -10.1702 -8.6739 -8.6739 -8.6400 -8.6400 2.1323 2.1323 2.2131 2.2131 2.7361 2.7361 2.8769 2.8769 2.9766 2.9766 3.1777 3.1777 3.8797 3.8797 4.0345 4.0345 9.0460 9.0460 9.2767 9.2767 11.3545 11.3545 11.6578 11.6579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1945 ( 5318 PWs) bands (ev): -28.5442 -28.5442 -28.5391 -28.5391 -11.4555 -11.4555 -11.4370 -11.4370 -10.4490 -10.4490 -10.3400 -10.3400 -10.2722 -10.2722 -10.1692 -10.1692 -8.6513 -8.6513 -8.6342 -8.6342 2.0748 2.0748 2.2100 2.2100 2.5072 2.5072 2.8635 2.8635 3.0071 3.0071 3.1216 3.1216 4.0185 4.0185 4.0957 4.0957 9.6996 9.6996 9.9366 9.9366 11.1749 11.1749 11.4989 11.4990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2000 0.1945 ( 5299 PWs) bands (ev): -28.5726 -28.5726 -28.5295 -28.5295 -11.4633 -11.4633 -11.3370 -11.3370 -10.4062 -10.4062 -10.3392 -10.3392 -10.1963 -10.1963 -10.1245 -10.1245 -8.7338 -8.7338 -8.5952 -8.5952 1.4775 1.4775 2.3306 2.3306 2.8242 2.8242 3.1338 3.1338 3.3335 3.3335 3.5872 3.5872 3.9001 3.9001 4.7629 4.7629 9.3299 9.3299 9.5474 9.5474 9.7431 9.7431 10.1655 10.1655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4000 0.1945 ( 5316 PWs) bands (ev): -28.5556 -28.5556 -28.5391 -28.5391 -11.4678 -11.4678 -11.4203 -11.4203 -10.4512 -10.4512 -10.4052 -10.4052 -10.1901 -10.1901 -10.1408 -10.1408 -8.5868 -8.5868 -8.5278 -8.5278 1.4762 1.4762 1.8520 1.8520 2.8105 2.8105 3.1531 3.1531 3.2590 3.2590 3.4500 3.4500 4.1219 4.1219 4.4645 4.4645 9.8575 9.8575 9.8772 9.8772 10.2927 10.2927 10.4302 10.4302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.0000 ( 5313 PWs) bands (ev): -28.5663 -28.5663 -28.5313 -28.5313 -11.4641 -11.4641 -11.3588 -11.3588 -10.3951 -10.3951 -10.3675 -10.3675 -10.2354 -10.2354 -10.1276 -10.1276 -8.7399 -8.7399 -8.5519 -8.5519 1.7935 1.7935 2.4813 2.4813 2.5976 2.5976 2.7924 2.7924 3.2787 3.2787 3.5362 3.5362 3.8789 3.8789 4.6595 4.6595 9.4273 9.4273 9.4685 9.4685 9.7729 9.7729 10.0563 10.0563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.1945 ( 5316 PWs) bands (ev): -28.5663 -28.5663 -28.5314 -28.5314 -11.4636 -11.4636 -11.3651 -11.3651 -10.4072 -10.4072 -10.3688 -10.3688 -10.2287 -10.2287 -10.1280 -10.1280 -8.6895 -8.6895 -8.5756 -8.5756 1.6421 1.6421 2.3013 2.3013 2.7039 2.7039 2.9655 2.9655 3.1642 3.1642 3.4282 3.4282 4.0465 4.0465 4.6413 4.6413 9.6409 9.6410 9.8934 9.8934 10.1390 10.1390 10.1983 10.1983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000 0.1945 ( 5316 PWs) bands (ev): -28.5663 -28.5663 -28.5314 -28.5314 -11.4636 -11.4636 -11.3651 -11.3651 -10.4072 -10.4072 -10.3688 -10.3688 -10.2287 -10.2287 -10.1280 -10.1280 -8.6895 -8.6895 -8.5756 -8.5756 1.6421 1.6421 2.3013 2.3013 2.7039 2.7039 2.9655 2.9655 3.1642 3.1642 3.4282 3.4282 4.0465 4.0465 4.6413 4.6413 9.6409 9.6409 9.8934 9.8934 10.1390 10.1390 10.1983 10.1983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000-0.0000 ( 5333 PWs) bands (ev): -28.5519 -28.5519 -28.5385 -28.5385 -11.4602 -11.4602 -11.4197 -11.4197 -10.4532 -10.4532 -10.3554 -10.3554 -10.2522 -10.2522 -10.1485 -10.1485 -8.6354 -8.6354 -8.5639 -8.5639 2.0216 2.0216 2.1039 2.1039 2.4918 2.4918 2.9401 2.9401 3.0257 3.0257 3.2356 3.2356 4.1396 4.1396 4.4807 4.4807 9.3620 9.3620 9.6954 9.6954 10.1855 10.1855 10.5549 10.5549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4000 0.1945 ( 5325 PWs) bands (ev): -28.5519 -28.5519 -28.5385 -28.5385 -11.4621 -11.4621 -11.4233 -11.4233 -10.4626 -10.4626 -10.3606 -10.3606 -10.2463 -10.2463 -10.1436 -10.1436 -8.6104 -8.6104 -8.5658 -8.5658 1.7687 1.7687 1.9791 1.9791 2.6927 2.6927 2.9654 2.9654 3.1110 3.1110 3.3054 3.3054 4.1065 4.1065 4.3430 4.3430 9.7580 9.7580 10.1439 10.1439 10.5157 10.5157 10.6856 10.6856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000 0.1945 ( 5325 PWs) bands (ev): -28.5519 -28.5519 -28.5385 -28.5385 -11.4621 -11.4621 -11.4233 -11.4233 -10.4626 -10.4626 -10.3606 -10.3606 -10.2463 -10.2463 -10.1436 -10.1436 -8.6104 -8.6104 -8.5658 -8.5658 1.7687 1.7687 1.9791 1.9791 2.6927 2.6927 2.9654 2.9654 3.1110 3.1110 3.3054 3.3054 4.1065 4.1065 4.3430 4.3430 9.7580 9.7580 10.1439 10.1439 10.5157 10.5157 10.6856 10.6856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2000 0.1945 ( 5325 PWs) bands (ev): -28.5519 -28.5519 -28.5385 -28.5385 -11.4621 -11.4621 -11.4233 -11.4233 -10.4626 -10.4626 -10.3606 -10.3606 -10.2463 -10.2463 -10.1436 -10.1436 -8.6104 -8.6104 -8.5658 -8.5658 1.7687 1.7687 1.9791 1.9791 2.6927 2.6927 2.9654 2.9654 3.1110 3.1110 3.3054 3.3054 4.1065 4.1065 4.3430 4.3430 9.7580 9.7580 10.1439 10.1439 10.5157 10.5158 10.6856 10.6856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.0000 ( 5326 PWs) bands (ev): -28.5442 -28.5442 -28.5391 -28.5391 -11.4541 -11.4541 -11.4354 -11.4354 -10.4414 -10.4414 -10.3436 -10.3436 -10.2637 -10.2637 -10.1702 -10.1702 -8.6739 -8.6739 -8.6400 -8.6400 2.1323 2.1323 2.2131 2.2131 2.7361 2.7361 2.8769 2.8769 2.9766 2.9766 3.1777 3.1777 3.8797 3.8797 4.0345 4.0345 9.0460 9.0460 9.2767 9.2767 11.3545 11.3545 11.6578 11.6578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.1945 ( 5318 PWs) bands (ev): -28.5442 -28.5442 -28.5391 -28.5391 -11.4555 -11.4555 -11.4370 -11.4370 -10.4490 -10.4490 -10.3400 -10.3400 -10.2722 -10.2722 -10.1692 -10.1692 -8.6513 -8.6513 -8.6342 -8.6342 2.0748 2.0748 2.2100 2.2100 2.5072 2.5072 2.8635 2.8635 3.0071 3.0071 3.1216 3.1216 4.0185 4.0185 4.0957 4.0957 9.6996 9.6996 9.9366 9.9366 11.1749 11.1749 11.4989 11.4990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000 0.1945 ( 5318 PWs) bands (ev): -28.5442 -28.5442 -28.5391 -28.5391 -11.4555 -11.4555 -11.4370 -11.4370 -10.4490 -10.4490 -10.3400 -10.3400 -10.2722 -10.2722 -10.1692 -10.1692 -8.6513 -8.6513 -8.6342 -8.6342 2.0748 2.0748 2.2100 2.2100 2.5072 2.5072 2.8635 2.8635 3.0071 3.0071 3.1216 3.1216 4.0185 4.0185 4.0957 4.0957 9.6996 9.6996 9.9366 9.9366 11.1749 11.1749 11.4989 11.4990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6486 ev ! total energy = -203.00046849 Ry Harris-Foulkes estimate = -203.00046848 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.26723062 Ry hartree contribution = 31.96277342 Ry xc contribution = -55.81351762 Ry ewald contribution = -139.88249367 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrHBr.save init_run : 0.85s CPU 0.94s WALL ( 1 calls) electrons : 20.73s CPU 21.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.61s CPU 0.65s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 17.70s CPU 18.61s WALL ( 9 calls) sum_band : 2.63s CPU 2.67s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.39s CPU 0.39s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 456 calls) cegterg : 16.94s CPU 17.15s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.48s WALL ( 216 calls) addusdens : 0.25s CPU 0.26s WALL ( 9 calls) Called by *egterg: h_psi : 10.25s CPU 10.52s WALL ( 1042 calls) s_psi : 0.46s CPU 0.47s WALL ( 1042 calls) g_psi : 0.04s CPU 0.03s WALL ( 802 calls) cdiaghg : 4.88s CPU 4.84s WALL ( 994 calls) cegterg:over : 0.55s CPU 0.57s WALL ( 802 calls) cegterg:upda : 0.52s CPU 0.56s WALL ( 802 calls) cegterg:last : 0.19s CPU 0.18s WALL ( 216 calls) cdiaghg:chol : 0.26s CPU 0.28s WALL ( 994 calls) cdiaghg:inve : 0.14s CPU 0.15s WALL ( 994 calls) cdiaghg:para : 0.26s CPU 0.28s WALL ( 1988 calls) Called by h_psi: h_psi:vloc : 9.04s CPU 9.28s WALL ( 1042 calls) h_psi:vnl : 1.17s CPU 1.19s WALL ( 1042 calls) add_vuspsi : 0.53s CPU 0.57s WALL ( 1042 calls) General routines calbec : 0.81s CPU 0.78s WALL ( 1258 calls) fft : 0.07s CPU 0.07s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 10.07s CPU 10.29s WALL ( 127616 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 4.00s CPU 4.04s WALL ( 127961 calls) PWSCF : 23.95s CPU 27.82s WALL This run was terminated on: 16: 3:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=