Program PWSCF v.5.0.2 (svn rev. 9392) starts on 17Aug2017 at 15:57:24 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.php Parallel version (MPI), running on 10 processors R & G space division: proc/nbgrp/npool/nimage = 10 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 Reading input from sc.in WARNING: atomic wfc # 2 for atom type 2 has zero norm 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 50 50 15 1202 1202 215 Max 51 51 17 1205 1205 217 Sum 505 505 161 12031 12031 2161 bravais-lattice index = 8 lattice parameter (alat) = 5.6311 a.u. unit-cell volume = 252.7746 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 nstep = 100 celldm(1)= 5.631104 celldm(2)= 1.004000 celldm(3)= 1.410000 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 1.004000 0.000000 ) a(3) = ( 0.000000 0.000000 1.410000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.996016 0.000000 ) b(3) = ( 0.000000 0.000000 0.709220 ) PseudoPot. # 1 for Ru read from file: ./Ru.pz-hgh.UPF MD5 check sum: ad79806b5b426444044fb74528d9fe84 Pseudo is Norm-conserving, Zval = 8.0 Generated in analytical, separable form Using radial grid of 1233 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for Sr read from file: ./Sr.pz-hgh.UPF MD5 check sum: 401da133d2a402551b2c7fc9da7a675f Pseudo is Norm-conserving, Zval = 2.0 Generated in analytical, separable form Using radial grid of 1221 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 3 for O read from file: ./O.pz-mt.UPF MD5 check sum: 6c85872a654a48428798af567c59afb1 Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Ru 8.00 101.07000 Ru( 1.00) Sr 2.00 87.62000 Sr( 1.00) O 6.00 15.99900 O ( 1.00) Starting magnetic structure atomic species magnetization Ru 1.000 Sr 0.000 O 0.000 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ru tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 O tau( 4) = ( 0.0000000 0.5000000 0.5000000 ) 5 O tau( 5) = ( 0.5000000 0.5000000 0.0000000 ) number of k points= 340 gaussian smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 12031 G-vectors FFT dimensions: ( 25, 25, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 162, 18) NL pseudopotentials 0.09 Mb ( 162, 35) Each V/rho on FFT grid 0.08 Mb ( 2500, 2) Each G-vector array 0.01 Mb ( 1204) G-vector shells 0.01 Mb ( 1204) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 162, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 35, 18) Arrays for rho mixing 0.31 Mb ( 2500, 8) Initial potential from superposition of free atoms starting charge 27.99305, renormalised to 28.00000 Starting wfc are 27 randomized atomic wfcs total cpu time spent up to now is 2.6 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 8.7 secs total energy = -126.99797772 Ry Harris-Foulkes estimate = -127.53317281 Ry estimated scf accuracy < 1.76019102 Ry total magnetization = 2.36 Bohr mag/cell absolute magnetization = 2.51 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-03, avg # of iterations = 1.6 total cpu time spent up to now is 13.7 secs total energy = -127.29940588 Ry Harris-Foulkes estimate = -127.20507008 Ry estimated scf accuracy < 0.22246013 Ry total magnetization = 1.81 Bohr mag/cell absolute magnetization = 1.96 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.95E-04, avg # of iterations = 3.2 total cpu time spent up to now is 18.9 secs total energy = -127.45793871 Ry Harris-Foulkes estimate = -127.36736750 Ry estimated scf accuracy < 0.08115228 Ry total magnetization = 1.23 Bohr mag/cell absolute magnetization = 1.34 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 1.6 negative rho (up, down): 0.177E-04 0.378E-05 total cpu time spent up to now is 23.3 secs total energy = -127.52009837 Ry Harris-Foulkes estimate = -127.47456398 Ry estimated scf accuracy < 0.02921107 Ry total magnetization = 0.82 Bohr mag/cell absolute magnetization = 0.89 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 3.2 negative rho (up, down): 0.112E-05 0.264E-06 total cpu time spent up to now is 28.3 secs total energy = -127.53676587 Ry Harris-Foulkes estimate = -127.53595944 Ry estimated scf accuracy < 0.00579319 Ry total magnetization = 0.31 Bohr mag/cell absolute magnetization = 0.36 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 2.4 negative rho (up, down): 0.748E-05 0.132E-05 total cpu time spent up to now is 34.4 secs total energy = -127.54029347 Ry Harris-Foulkes estimate = -127.53799771 Ry estimated scf accuracy < 0.00169505 Ry total magnetization = 0.27 Bohr mag/cell absolute magnetization = 0.30 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 2.7 negative rho (up, down): 0.619E-06 0.207E-06 total cpu time spent up to now is 39.1 secs total energy = -127.54136905 Ry Harris-Foulkes estimate = -127.54104466 Ry estimated scf accuracy < 0.00057432 Ry total magnetization = 0.14 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 3.1 negative rho (up, down): 0.300E-06 0.111E-06 total cpu time spent up to now is 43.9 secs total energy = -127.54168380 Ry Harris-Foulkes estimate = -127.54167741 Ry estimated scf accuracy < 0.00013092 Ry total magnetization = 0.06 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-07, avg # of iterations = 2.3 total cpu time spent up to now is 48.3 secs total energy = -127.54175770 Ry Harris-Foulkes estimate = -127.54174133 Ry estimated scf accuracy < 0.00002159 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.71E-08, avg # of iterations = 2.7 total cpu time spent up to now is 54.9 secs total energy = -127.54178178 Ry Harris-Foulkes estimate = -127.54178263 Ry estimated scf accuracy < 0.00001080 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-08, avg # of iterations = 2.1 total cpu time spent up to now is 59.3 secs total energy = -127.54178594 Ry Harris-Foulkes estimate = -127.54178496 Ry estimated scf accuracy < 0.00000235 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 2.4 total cpu time spent up to now is 63.8 secs total energy = -127.54178853 Ry Harris-Foulkes estimate = -127.54178830 Ry estimated scf accuracy < 0.00000045 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 2.2 total cpu time spent up to now is 67.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 17.4766 ev ! total energy = -127.54178878 Ry Harris-Foulkes estimate = -127.54178874 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -52.44981751 Ry hartree contribution = 51.39865571 Ry xc contribution = -30.47853252 Ry ewald contribution = -96.00802956 Ry smearing contrib. (-TS) = -0.00406490 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00159995 -0.15270990 atom 2 type 1 force = 0.00000000 0.05808602 1.35997822 atom 3 type 3 force = 0.00000000 -0.06042901 0.12275599 atom 4 type 3 force = 0.00000000 0.00286057 0.12772054 atom 5 type 3 force = 0.00000000 0.00108237 -1.45774486 Total force = 2.009055 Total SCF correction = 0.000357 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 4110.80 0.03445157 0.00000000 0.00000000 5068.00 0.00 0.00 0.00000000 0.03403396 -0.00000079 0.00 5006.57 -0.12 0.00000000 -0.00000079 0.01534850 0.00 -0.12 2257.84 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -127.5417887785 Ry new trust radius = 0.5000000000 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 361.63693 a.u.^3 ( 53.58906 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.157243703 0.000000000 0.000000000 0.000000000 1.159959025 -0.000003615 0.000000000 -0.000005077 1.508775492 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.000059912 -0.005297895 Ru 0.578621852 0.579842639 0.582206072 O 0.578621852 -0.002265338 0.539285495 O 0.000000000 0.577774172 0.539455921 O 0.578621852 0.577709550 -0.050574683 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) negative rho (up, down): 0.201E-03 0.201E-03 extrapolated charge 36.42665, renormalised to 28.00000 total cpu time spent up to now is 72.4 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 15.7 negative rho (up, down): 0.125E-04 0.125E-04 total cpu time spent up to now is 94.8 secs total energy = -93.34783842 Ry Harris-Foulkes estimate = -122.02230555 Ry estimated scf accuracy < 51.42318366 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 negative rho (up, down): 0.103E-04 0.103E-04 total cpu time spent up to now is 107.5 secs total energy = -129.09264851 Ry Harris-Foulkes estimate = -139.26873645 Ry estimated scf accuracy < 37.31793031 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.887E-05 0.887E-05 total cpu time spent up to now is 112.0 secs total energy = -131.27204152 Ry Harris-Foulkes estimate = -133.09010630 Ry estimated scf accuracy < 8.98318958 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 negative rho (up, down): 0.635E-05 0.635E-05 total cpu time spent up to now is 116.5 secs total energy = -129.78600382 Ry Harris-Foulkes estimate = -131.44552064 Ry estimated scf accuracy < 5.09387027 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 negative rho (up, down): 0.572E-05 0.572E-05 total cpu time spent up to now is 120.5 secs total energy = -129.71171319 Ry Harris-Foulkes estimate = -130.13013391 Ry estimated scf accuracy < 4.86023950 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 0.360E-05 0.360E-05 total cpu time spent up to now is 123.9 secs total energy = -129.27444517 Ry Harris-Foulkes estimate = -129.78862914 Ry estimated scf accuracy < 1.85421907 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.62E-03, avg # of iterations = 1.1 negative rho (up, down): 0.792E-06 0.792E-06 total cpu time spent up to now is 127.3 secs total energy = -129.07178199 Ry Harris-Foulkes estimate = -129.36591449 Ry estimated scf accuracy < 0.69577006 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 3.5 negative rho (up, down): 0.586E-06 0.586E-06 total cpu time spent up to now is 132.0 secs total energy = -129.16368662 Ry Harris-Foulkes estimate = -129.15350070 Ry estimated scf accuracy < 0.13981415 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 1.3 negative rho (up, down): 0.162E-06 0.162E-06 total cpu time spent up to now is 135.4 secs total energy = -129.12264239 Ry Harris-Foulkes estimate = -129.16704989 Ry estimated scf accuracy < 0.19325623 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 1.1 negative rho (up, down): 0.201E-07 0.201E-07 total cpu time spent up to now is 138.7 secs total energy = -129.12408776 Ry Harris-Foulkes estimate = -129.13162692 Ry estimated scf accuracy < 0.06239855 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 2.2 negative rho (up, down): 0.160E-07 0.160E-07 total cpu time spent up to now is 143.0 secs total energy = -129.12362829 Ry Harris-Foulkes estimate = -129.12644743 Ry estimated scf accuracy < 0.03882062 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 1.7 total cpu time spent up to now is 147.4 secs total energy = -129.12101155 Ry Harris-Foulkes estimate = -129.12418050 Ry estimated scf accuracy < 0.02823793 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.7 total cpu time spent up to now is 151.1 secs total energy = -129.11876464 Ry Harris-Foulkes estimate = -129.12147095 Ry estimated scf accuracy < 0.01652669 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.90E-05, avg # of iterations = 1.8 total cpu time spent up to now is 154.7 secs total energy = -129.11786797 Ry Harris-Foulkes estimate = -129.11932439 Ry estimated scf accuracy < 0.00686189 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 3.6 total cpu time spent up to now is 159.2 secs total energy = -129.11724207 Ry Harris-Foulkes estimate = -129.11849066 Ry estimated scf accuracy < 0.00349670 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 2.5 total cpu time spent up to now is 163.4 secs total energy = -129.11765535 Ry Harris-Foulkes estimate = -129.11769488 Ry estimated scf accuracy < 0.00008410 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 3.9 total cpu time spent up to now is 169.6 secs total energy = -129.11769260 Ry Harris-Foulkes estimate = -129.11770346 Ry estimated scf accuracy < 0.00002889 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.4 total cpu time spent up to now is 174.0 secs total energy = -129.11769848 Ry Harris-Foulkes estimate = -129.11769843 Ry estimated scf accuracy < 0.00000230 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.20E-09, avg # of iterations = 2.3 total cpu time spent up to now is 178.9 secs total energy = -129.11769877 Ry Harris-Foulkes estimate = -129.11769893 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 2.2 total cpu time spent up to now is 183.0 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 10.3012 ev ! total energy = -129.11769885 Ry Harris-Foulkes estimate = -129.11769885 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -54.24797675 Ry hartree contribution = 47.40709513 Ry xc contribution = -28.65247951 Ry ewald contribution = -93.61702668 Ry smearing contrib. (-TS) = -0.00731104 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 20 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00014402 -0.03568735 atom 2 type 1 force = 0.00000000 -0.02072638 0.18561686 atom 3 type 3 force = 0.00000000 0.02193882 0.02406893 atom 4 type 3 force = 0.00000000 -0.00124110 0.02622769 atom 5 type 3 force = 0.00000000 0.00017268 -0.20022613 Total force = 0.279280 Total SCF correction = 0.000121 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -190.54 -0.00019142 0.00000000 0.00000000 -28.16 0.00 0.00 0.00000000 -0.00022609 -0.00000915 0.00 -33.26 -1.35 0.00000000 -0.00000915 -0.00346830 0.00 -1.35 -510.21 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -127.5417887785 Ry enthalpy new = -129.1176988457 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.3991451515 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 324.81867 a.u.^3 ( 48.13316 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.159862082 0.000000000 0.000000000 0.000000000 1.161394660 -0.000289067 0.000000000 -0.000437371 1.350436490 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.000093745 -0.011504331 Ru 0.579931041 0.575573498 0.557091780 O 0.579931041 0.002667393 0.487283455 O 0.000000000 0.578043888 0.487696277 O 0.579931041 0.578495063 -0.084364488 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) negative rho (up, down): 0.253E-03 0.253E-03 extrapolated charge 24.82698, renormalised to 28.00000 total cpu time spent up to now is 185.9 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 14.0 negative rho (up, down): 0.346E-04 0.346E-04 total cpu time spent up to now is 202.7 secs total energy = -128.28850394 Ry Harris-Foulkes estimate = -134.61886427 Ry estimated scf accuracy < 1.14331944 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 4.0 negative rho (up, down): 0.140E-05 0.140E-05 total cpu time spent up to now is 209.9 secs total energy = -129.29733398 Ry Harris-Foulkes estimate = -129.46156840 Ry estimated scf accuracy < 0.64412407 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-03, avg # of iterations = 1.0 negative rho (up, down): 0.586E-06 0.586E-06 total cpu time spent up to now is 213.6 secs total energy = -129.27999710 Ry Harris-Foulkes estimate = -129.32768141 Ry estimated scf accuracy < 0.18065814 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 2.0 negative rho (up, down): 0.254E-06 0.254E-06 total cpu time spent up to now is 217.4 secs total energy = -129.27924217 Ry Harris-Foulkes estimate = -129.29485029 Ry estimated scf accuracy < 0.03979460 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 3.5 negative rho (up, down): 0.531E-07 0.531E-07 total cpu time spent up to now is 223.0 secs total energy = -129.28833254 Ry Harris-Foulkes estimate = -129.28817700 Ry estimated scf accuracy < 0.00090666 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-06, avg # of iterations = 4.9 total cpu time spent up to now is 230.8 secs total energy = -129.28857625 Ry Harris-Foulkes estimate = -129.28868716 Ry estimated scf accuracy < 0.00061957 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 1.0 total cpu time spent up to now is 234.9 secs total energy = -129.28847248 Ry Harris-Foulkes estimate = -129.28860692 Ry estimated scf accuracy < 0.00027220 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.72E-07, avg # of iterations = 2.8 total cpu time spent up to now is 242.6 secs total energy = -129.28854731 Ry Harris-Foulkes estimate = -129.28854501 Ry estimated scf accuracy < 0.00001124 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 2.6 total cpu time spent up to now is 249.2 secs total energy = -129.28854035 Ry Harris-Foulkes estimate = -129.28854900 Ry estimated scf accuracy < 0.00002086 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 253.7 secs total energy = -129.28854199 Ry Harris-Foulkes estimate = -129.28854260 Ry estimated scf accuracy < 0.00000127 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-09, avg # of iterations = 2.8 total cpu time spent up to now is 258.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.5141 ev ! total energy = -129.28854272 Ry Harris-Foulkes estimate = -129.28854229 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -39.13653665 Ry hartree contribution = 41.38057795 Ry xc contribution = -28.83992597 Ry ewald contribution = -102.68610378 Ry smearing contrib. (-TS) = -0.00655428 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00209249 -0.04457841 atom 2 type 1 force = 0.00000000 0.07704082 0.18011101 atom 3 type 3 force = 0.00000000 -0.08324828 0.01117970 atom 4 type 3 force = 0.00000000 0.00707857 0.01246069 atom 5 type 3 force = 0.00000000 0.00122138 -0.15917298 Total force = 0.270120 Total SCF correction = 0.000187 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 26.74 0.00052897 0.00000000 0.00000000 77.81 0.00 0.00 0.00000000 0.00057476 0.00008143 0.00 84.55 11.98 0.00000000 0.00008143 -0.00055843 0.00 11.98 -82.15 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -129.1176988457 Ry enthalpy new = -129.2885427223 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.3622897145 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 289.10376 a.u.^3 ( 42.84076 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.152711242 0.000000000 0.000000000 0.000000000 1.156284343 0.003374719 0.000000000 0.005825764 1.214769738 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001036019 -0.023112164 Ru 0.576355621 0.603752335 0.553771377 O 0.576355621 -0.025282546 0.442131740 O 0.000000000 0.580432698 0.444839433 O 0.576355621 0.575847602 -0.120280243 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) negative rho (up, down): 0.203E-02 0.203E-02 extrapolated charge 24.54183, renormalised to 28.00000 total cpu time spent up to now is 261.3 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 13.7 negative rho (up, down): 0.760E-03 0.760E-03 total cpu time spent up to now is 279.7 secs total energy = -128.11703671 Ry Harris-Foulkes estimate = -134.11266973 Ry estimated scf accuracy < 1.15649745 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-03, avg # of iterations = 4.1 negative rho (up, down): 0.427E-03 0.427E-03 total cpu time spent up to now is 287.0 secs total energy = -129.10274784 Ry Harris-Foulkes estimate = -129.25485737 Ry estimated scf accuracy < 0.61465046 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-03, avg # of iterations = 1.0 negative rho (up, down): 0.985E-04 0.985E-04 total cpu time spent up to now is 290.3 secs total energy = -129.05188675 Ry Harris-Foulkes estimate = -129.12862464 Ry estimated scf accuracy < 0.18518747 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 2.4 negative rho (up, down): 0.130E-04 0.130E-04 total cpu time spent up to now is 295.1 secs total energy = -129.08856003 Ry Harris-Foulkes estimate = -129.08909800 Ry estimated scf accuracy < 0.00569522 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 4.6 total cpu time spent up to now is 300.5 secs total energy = -129.08972296 Ry Harris-Foulkes estimate = -129.08921143 Ry estimated scf accuracy < 0.00151626 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-06, avg # of iterations = 3.7 total cpu time spent up to now is 306.1 secs total energy = -129.08948738 Ry Harris-Foulkes estimate = -129.08994531 Ry estimated scf accuracy < 0.00135215 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.83E-06, avg # of iterations = 2.0 total cpu time spent up to now is 310.6 secs total energy = -129.08961752 Ry Harris-Foulkes estimate = -129.08965567 Ry estimated scf accuracy < 0.00011940 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.26E-07, avg # of iterations = 3.6 total cpu time spent up to now is 317.0 secs total energy = -129.08965741 Ry Harris-Foulkes estimate = -129.08966585 Ry estimated scf accuracy < 0.00003493 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 1.0 total cpu time spent up to now is 320.4 secs total energy = -129.08965224 Ry Harris-Foulkes estimate = -129.08965880 Ry estimated scf accuracy < 0.00001320 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 2.2 total cpu time spent up to now is 325.0 secs total energy = -129.08965530 Ry Harris-Foulkes estimate = -129.08965533 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-10, avg # of iterations = 3.1 total cpu time spent up to now is 330.0 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 13.9800 ev ! total energy = -129.08965530 Ry Harris-Foulkes estimate = -129.08965534 Ry estimated scf accuracy < 0.00000007 Ry The total energy is the sum of the following terms: one-electron contribution = -29.70324685 Ry hartree contribution = 38.44105834 Ry xc contribution = -29.24470550 Ry ewald contribution = -108.57342318 Ry smearing contrib. (-TS) = -0.00933812 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 0.00877873 -0.01910797 atom 2 type 1 force = 0.00000000 -0.50239102 -0.39219312 atom 3 type 3 force = 0.00000000 0.56473881 -0.08559026 atom 4 type 3 force = 0.00000000 -0.04065099 -0.04436824 atom 5 type 3 force = 0.00000000 -0.03047552 0.54125959 Total force = 1.015097 Total SCF correction = 0.000427 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 754.46 0.00291889 0.00000000 0.00000000 429.38 0.00 0.00 0.00000000 0.00389436 -0.00137247 0.00 572.88 -201.90 0.00000000 -0.00137247 0.00857284 0.00 -201.90 1261.11 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -129.2885427223 Ry enthalpy new = -129.0896553024 Ry CASE: enthalpy_new > enthalpy_old new trust radius = 0.0818403853 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 317.06854 a.u.^3 ( 46.98471 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.158322117 0.000000000 0.000000000 0.000000000 1.160294131 0.000499946 0.000000000 0.000911422 1.321220060 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.000286169 -0.014244502 Ru 0.579161058 0.581618533 0.557319753 O 0.579161058 -0.003377696 0.477649250 O 0.000000000 0.578556543 0.478546983 O 0.579161058 0.577965554 -0.092971298 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) negative rho (up, down): 0.160E-05 0.160E-05 extrapolated charge 30.46893, renormalised to 28.00000 total cpu time spent up to now is 332.7 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 13.7 negative rho (up, down): 0.379E-06 0.379E-06 total cpu time spent up to now is 354.1 secs total energy = -127.81405434 Ry Harris-Foulkes estimate = -125.87262746 Ry estimated scf accuracy < 1.76893648 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.32E-03, avg # of iterations = 3.7 negative rho (up, down): 0.284E-06 0.284E-06 total cpu time spent up to now is 360.7 secs total energy = -129.39438987 Ry Harris-Foulkes estimate = -129.61292030 Ry estimated scf accuracy < 0.83038568 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 1.2 negative rho (up, down): 0.159E-06 0.158E-06 total cpu time spent up to now is 364.0 secs total energy = -129.29444872 Ry Harris-Foulkes estimate = -129.41980356 Ry estimated scf accuracy < 0.33628077 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 1.9 negative rho (up, down): 0.438E-07 0.438E-07 total cpu time spent up to now is 367.8 secs total energy = -129.30485850 Ry Harris-Foulkes estimate = -129.32286778 Ry estimated scf accuracy < 0.05298959 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 3.9 total cpu time spent up to now is 372.7 secs total energy = -129.30651562 Ry Harris-Foulkes estimate = -129.31067164 Ry estimated scf accuracy < 0.00908255 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 4.2 total cpu time spent up to now is 383.2 secs total energy = -129.30880474 Ry Harris-Foulkes estimate = -129.30965132 Ry estimated scf accuracy < 0.00155715 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 3.7 total cpu time spent up to now is 389.5 secs total energy = -129.30922305 Ry Harris-Foulkes estimate = -129.30925764 Ry estimated scf accuracy < 0.00012664 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 393.2 secs total energy = -129.30923271 Ry Harris-Foulkes estimate = -129.30923769 Ry estimated scf accuracy < 0.00001855 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.63E-08, avg # of iterations = 2.9 total cpu time spent up to now is 398.4 secs total energy = -129.30923729 Ry Harris-Foulkes estimate = -129.30923728 Ry estimated scf accuracy < 0.00000189 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 2.1 total cpu time spent up to now is 402.8 secs total energy = -129.30923668 Ry Harris-Foulkes estimate = -129.30923756 Ry estimated scf accuracy < 0.00000093 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 2.2 total cpu time spent up to now is 406.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.8555 ev ! total energy = -129.30923683 Ry Harris-Foulkes estimate = -129.30923684 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -36.38422812 Ry hartree contribution = 40.37484216 Ry xc contribution = -28.89338080 Ry ewald contribution = -104.39937096 Ry smearing contrib. (-TS) = -0.00709910 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 0.00062952 -0.04270287 atom 2 type 1 force = 0.00000000 -0.04578902 0.12318347 atom 3 type 3 force = 0.00000000 0.05005830 0.00990974 atom 4 type 3 force = 0.00000000 -0.00425321 0.01118609 atom 5 type 3 force = 0.00000000 -0.00064560 -0.10157643 Total force = 0.179333 Total SCF correction = 0.000417 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 105.08 0.00084619 0.00000000 0.00000000 124.48 0.00 0.00 0.00000000 0.00085435 -0.00006696 0.00 125.68 -9.85 0.00000000 -0.00006696 0.00044244 0.00 -9.85 65.09 number of scf cycles = 5 number of bfgs steps = 3 enthalpy old = -129.2885427223 Ry enthalpy new = -129.3092368255 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1690007790 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 309.41123 a.u.^3 ( 45.85001 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.154467759 0.000000000 0.000000000 0.000000000 1.157497522 -0.001322384 0.000000000 -0.002260436 1.296744406 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.000173192 -0.024417391 Ru 0.577233879 0.568540321 0.573771301 O 0.577233879 0.006765692 0.470986247 O 0.000000000 0.575092460 0.471294086 O 0.577233879 0.576698968 -0.114094591 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) negative rho (up, down): 0.794E-06 0.794E-06 extrapolated charge 27.30723, renormalised to 28.00000 total cpu time spent up to now is 411.7 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 15.0 negative rho (up, down): 0.347E-06 0.348E-06 total cpu time spent up to now is 429.4 secs total energy = -129.24430332 Ry Harris-Foulkes estimate = -130.32267485 Ry estimated scf accuracy < 0.06805345 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 4.3 negative rho (up, down): 0.124E-06 0.124E-06 total cpu time spent up to now is 436.8 secs total energy = -129.30171384 Ry Harris-Foulkes estimate = -129.31074980 Ry estimated scf accuracy < 0.03914472 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.0 negative rho (up, down): 0.448E-07 0.448E-07 total cpu time spent up to now is 440.1 secs total energy = -129.29934366 Ry Harris-Foulkes estimate = -129.30326832 Ry estimated scf accuracy < 0.01290964 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 2.2 total cpu time spent up to now is 444.3 secs total energy = -129.30083957 Ry Harris-Foulkes estimate = -129.30096306 Ry estimated scf accuracy < 0.00132786 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.74E-06, avg # of iterations = 4.1 total cpu time spent up to now is 450.6 secs total energy = -129.30117513 Ry Harris-Foulkes estimate = -129.30106207 Ry estimated scf accuracy < 0.00025056 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.95E-07, avg # of iterations = 2.6 total cpu time spent up to now is 454.7 secs total energy = -129.30105921 Ry Harris-Foulkes estimate = -129.30120430 Ry estimated scf accuracy < 0.00032050 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.95E-07, avg # of iterations = 2.1 total cpu time spent up to now is 459.1 secs total energy = -129.30109481 Ry Harris-Foulkes estimate = -129.30110154 Ry estimated scf accuracy < 0.00001547 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 3.3 total cpu time spent up to now is 465.3 secs total energy = -129.30109992 Ry Harris-Foulkes estimate = -129.30110126 Ry estimated scf accuracy < 0.00000413 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.2 total cpu time spent up to now is 468.6 secs total energy = -129.30109947 Ry Harris-Foulkes estimate = -129.30110020 Ry estimated scf accuracy < 0.00000116 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-09, avg # of iterations = 2.8 total cpu time spent up to now is 473.9 secs total energy = -129.30109986 Ry Harris-Foulkes estimate = -129.30110002 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 478.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.3939 ev ! total energy = -129.30109992 Ry Harris-Foulkes estimate = -129.30109992 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.47663980 Ry hartree contribution = 39.33749319 Ry xc contribution = -28.95517196 Ry ewald contribution = -106.19761943 Ry smearing contrib. (-TS) = -0.00916191 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00331324 -0.02315962 atom 2 type 1 force = 0.00000000 0.16032756 -0.05593657 atom 3 type 3 force = 0.00000000 -0.17805435 -0.02102243 atom 4 type 3 force = 0.00000000 0.01744770 -0.01786479 atom 5 type 3 force = 0.00000000 0.00359234 0.11798341 Total force = 0.275832 Total SCF correction = 0.000050 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 230.70 0.00124860 0.00000000 0.00000000 183.68 0.00 0.00 0.00000000 0.00127096 0.00031128 0.00 186.96 45.79 0.00000000 0.00031128 0.00218521 0.00 45.79 321.45 number of scf cycles = 6 number of bfgs steps = 4 enthalpy old = -129.3092368255 Ry enthalpy new = -129.3010999178 Ry CASE: enthalpy_new > enthalpy_old new trust radius = 0.0682034165 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 313.92173 a.u.^3 ( 46.51840 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.156742411 0.000000000 0.000000000 0.000000000 1.159147943 -0.000246935 0.000000000 -0.000388562 1.311188728 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.000246005 -0.018461480 Ru 0.578371205 0.576268794 0.564184823 O 0.578371205 0.000787457 0.474932729 O 0.000000000 0.577137742 0.475585519 O 0.578371205 0.577433384 -0.101728892 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 28.40221, renormalised to 28.00000 total cpu time spent up to now is 483.2 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 9.7 total cpu time spent up to now is 500.7 secs total energy = -129.29532412 Ry Harris-Foulkes estimate = -128.72214206 Ry estimated scf accuracy < 0.02698533 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.64E-05, avg # of iterations = 3.7 total cpu time spent up to now is 507.6 secs total energy = -129.31784868 Ry Harris-Foulkes estimate = -129.32148093 Ry estimated scf accuracy < 0.01539072 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 510.9 secs total energy = -129.31643438 Ry Harris-Foulkes estimate = -129.31841535 Ry estimated scf accuracy < 0.00543262 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 2.6 total cpu time spent up to now is 515.5 secs total energy = -129.31721673 Ry Harris-Foulkes estimate = -129.31723573 Ry estimated scf accuracy < 0.00034427 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 4.0 total cpu time spent up to now is 522.1 secs total energy = -129.31729048 Ry Harris-Foulkes estimate = -129.31728938 Ry estimated scf accuracy < 0.00008653 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 525.8 secs total energy = -129.31726346 Ry Harris-Foulkes estimate = -129.31729324 Ry estimated scf accuracy < 0.00006347 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 2.2 total cpu time spent up to now is 530.8 secs total energy = -129.31727585 Ry Harris-Foulkes estimate = -129.31727648 Ry estimated scf accuracy < 0.00000232 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.28E-09, avg # of iterations = 2.2 total cpu time spent up to now is 535.1 secs total energy = -129.31727599 Ry Harris-Foulkes estimate = -129.31727620 Ry estimated scf accuracy < 0.00000059 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 2.1 total cpu time spent up to now is 539.4 secs total energy = -129.31727601 Ry Harris-Foulkes estimate = -129.31727607 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 2.1 total cpu time spent up to now is 543.8 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.0387 ev ! total energy = -129.31727604 Ry Harris-Foulkes estimate = -129.31727604 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.02044704 Ry hartree contribution = 39.86484111 Ry xc contribution = -28.91140604 Ry ewald contribution = -105.24235999 Ry smearing contrib. (-TS) = -0.00790408 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00123747 -0.03563935 atom 2 type 1 force = 0.00000000 0.04044992 0.05550872 atom 3 type 3 force = 0.00000000 -0.04395575 0.00243457 atom 4 type 3 force = 0.00000000 0.00405572 0.00362352 atom 5 type 3 force = 0.00000000 0.00068759 -0.02592746 Total force = 0.092895 Total SCF correction = 0.000089 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 142.75 0.00099241 0.00000000 0.00000000 145.99 0.00 0.00 0.00000000 0.00096911 0.00005921 0.00 142.56 8.71 0.00000000 0.00005921 0.00094973 0.00 8.71 139.71 number of scf cycles = 7 number of bfgs steps = 4 enthalpy old = -129.3092368255 Ry enthalpy new = -129.3172760384 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0502650578 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 318.34376 a.u.^3 ( 47.17368 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.158455832 0.000000000 0.000000000 0.000000000 1.160427811 0.000368506 0.000000000 0.000709575 1.326227797 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.000438576 -0.026030286 Ru 0.579227916 0.579523262 0.579730971 O 0.579227916 -0.001163556 0.480980947 O 0.000000000 0.578491860 0.482211909 O 0.579227916 0.578048766 -0.105462350 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) negative rho (up, down): 0.371E-06 0.371E-06 extrapolated charge 28.38884, renormalised to 28.00000 total cpu time spent up to now is 547.6 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.0 negative rho (up, down): 0.222E-06 0.222E-06 total cpu time spent up to now is 562.1 secs total energy = -129.30160400 Ry Harris-Foulkes estimate = -128.74557330 Ry estimated scf accuracy < 0.02575164 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.20E-05, avg # of iterations = 3.8 negative rho (up, down): 0.165E-06 0.165E-06 total cpu time spent up to now is 569.9 secs total energy = -129.32464080 Ry Harris-Foulkes estimate = -129.32820534 Ry estimated scf accuracy < 0.01420136 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.07E-05, avg # of iterations = 1.1 negative rho (up, down): 0.111E-06 0.111E-06 total cpu time spent up to now is 573.2 secs total energy = -129.32412067 Ry Harris-Foulkes estimate = -129.32520349 Ry estimated scf accuracy < 0.00459335 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 1.1 total cpu time spent up to now is 576.6 secs total energy = -129.32356533 Ry Harris-Foulkes estimate = -129.32435267 Ry estimated scf accuracy < 0.00155832 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-06, avg # of iterations = 4.0 total cpu time spent up to now is 583.0 secs total energy = -129.32407788 Ry Harris-Foulkes estimate = -129.32407104 Ry estimated scf accuracy < 0.00010320 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 1.4 total cpu time spent up to now is 586.7 secs total energy = -129.32404037 Ry Harris-Foulkes estimate = -129.32408088 Ry estimated scf accuracy < 0.00009885 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-07, avg # of iterations = 1.8 total cpu time spent up to now is 591.0 secs total energy = -129.32404560 Ry Harris-Foulkes estimate = -129.32404997 Ry estimated scf accuracy < 0.00000862 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 3.1 total cpu time spent up to now is 597.8 secs total energy = -129.32404935 Ry Harris-Foulkes estimate = -129.32405092 Ry estimated scf accuracy < 0.00000330 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 602.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.8209 ev ! total energy = -129.32404989 Ry Harris-Foulkes estimate = -129.32404991 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -35.49783477 Ry hartree contribution = 39.93036914 Ry xc contribution = -28.85176505 Ry ewald contribution = -104.89669812 Ry smearing contrib. (-TS) = -0.00812108 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00018181 -0.02444710 atom 2 type 1 force = 0.00000000 -0.00335911 0.02325233 atom 3 type 3 force = 0.00000000 0.00396357 -0.00424905 atom 4 type 3 force = 0.00000000 -0.00057097 -0.00320610 atom 5 type 3 force = 0.00000000 0.00014833 0.00864992 Total force = 0.035621 Total SCF correction = 0.000245 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 66.56 0.00046987 0.00000000 0.00000000 69.12 0.00 0.00 0.00000000 0.00046724 -0.00001779 0.00 68.73 -2.62 0.00000000 -0.00001779 0.00042038 0.00 -2.62 61.84 number of scf cycles = 8 number of bfgs steps = 5 enthalpy old = -129.3172760384 Ry enthalpy new = -129.3240498885 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0489017980 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 323.06064 a.u.^3 ( 47.87265 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.161725058 0.000000000 0.000000000 0.000000000 1.163800090 -0.000142186 0.000000000 -0.000157162 1.338201892 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.000571492 -0.035026310 Ru 0.580862529 0.580758112 0.592739999 O 0.580862529 -0.001301830 0.484386584 O 0.000000000 0.579802280 0.485734374 O 0.580862529 0.579890890 -0.104428042 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) negative rho (up, down): 0.297E-06 0.297E-06 extrapolated charge 28.40872, renormalised to 28.00000 total cpu time spent up to now is 606.0 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 10.1 negative rho (up, down): 0.139E-06 0.139E-06 total cpu time spent up to now is 621.0 secs total energy = -129.30139891 Ry Harris-Foulkes estimate = -128.71580298 Ry estimated scf accuracy < 0.02905081 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 4.1 negative rho (up, down): 0.834E-07 0.834E-07 total cpu time spent up to now is 628.8 secs total energy = -129.32749808 Ry Harris-Foulkes estimate = -129.33156658 Ry estimated scf accuracy < 0.01609714 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.75E-05, avg # of iterations = 1.0 negative rho (up, down): 0.417E-07 0.417E-07 total cpu time spent up to now is 633.3 secs total energy = -129.32718493 Ry Harris-Foulkes estimate = -129.32816022 Ry estimated scf accuracy < 0.00505100 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 639.1 secs total energy = -129.32619555 Ry Harris-Foulkes estimate = -129.32737189 Ry estimated scf accuracy < 0.00226923 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.10E-06, avg # of iterations = 3.9 total cpu time spent up to now is 645.4 secs total energy = -129.32697596 Ry Harris-Foulkes estimate = -129.32691264 Ry estimated scf accuracy < 0.00013353 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 2.2 total cpu time spent up to now is 649.5 secs total energy = -129.32690369 Ry Harris-Foulkes estimate = -129.32699073 Ry estimated scf accuracy < 0.00032071 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 1.6 total cpu time spent up to now is 653.2 secs total energy = -129.32685631 Ry Harris-Foulkes estimate = -129.32691418 Ry estimated scf accuracy < 0.00011757 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-07, avg # of iterations = 2.1 total cpu time spent up to now is 658.3 secs total energy = -129.32688244 Ry Harris-Foulkes estimate = -129.32688240 Ry estimated scf accuracy < 0.00000038 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 4.0 total cpu time spent up to now is 666.0 secs total energy = -129.32688245 Ry Harris-Foulkes estimate = -129.32688374 Ry estimated scf accuracy < 0.00000306 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 672.1 secs total energy = -129.32688276 Ry Harris-Foulkes estimate = -129.32688281 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 2.0 total cpu time spent up to now is 676.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.5774 ev ! total energy = -129.32688278 Ry Harris-Foulkes estimate = -129.32688278 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.00111727 Ry hartree contribution = 40.00088438 Ry xc contribution = -28.78519473 Ry ewald contribution = -104.53281609 Ry smearing contrib. (-TS) = -0.00863905 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00027042 -0.01321053 atom 2 type 1 force = 0.00000000 0.00015069 0.01930580 atom 3 type 3 force = 0.00000000 0.00051660 -0.01230188 atom 4 type 3 force = 0.00000000 -0.00030437 -0.01085078 atom 5 type 3 force = 0.00000000 -0.00009249 0.01705740 Total force = 0.033283 Total SCF correction = 0.000064 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -21.59 -0.00018941 0.00000000 0.00000000 -27.86 0.00 0.00 0.00000000 -0.00020071 -0.00000020 0.00 -29.53 -0.03 0.00000000 -0.00000020 -0.00005027 0.00 -0.03 -7.40 number of scf cycles = 9 number of bfgs steps = 6 enthalpy old = -129.3240498885 Ry enthalpy new = -129.3268827753 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0646588480 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 325.15617 a.u.^3 ( 48.18317 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.161601594 0.000000000 0.000000000 0.000000000 1.163094332 -0.000356450 0.000000000 -0.000512422 1.347842767 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.000760294 -0.044665828 Ru 0.580800797 0.580469968 0.608466796 O 0.580800797 -0.001385856 0.484722830 O 0.000000000 0.579226698 0.486563451 O 0.580800797 0.579595090 -0.101744510 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) negative rho (up, down): 0.589E-07 0.589E-07 extrapolated charge 28.18041, renormalised to 28.00000 total cpu time spent up to now is 680.4 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.2 negative rho (up, down): 0.317E-07 0.317E-07 total cpu time spent up to now is 695.6 secs total energy = -129.32480826 Ry Harris-Foulkes estimate = -129.06023554 Ry estimated scf accuracy < 0.00818513 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-05, avg # of iterations = 4.0 negative rho (up, down): 0.200E-07 0.200E-07 total cpu time spent up to now is 702.6 secs total energy = -129.33037425 Ry Harris-Foulkes estimate = -129.33124488 Ry estimated scf accuracy < 0.00374852 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 1.0 total cpu time spent up to now is 706.1 secs total energy = -129.33026115 Ry Harris-Foulkes estimate = -129.33055019 Ry estimated scf accuracy < 0.00113479 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-06, avg # of iterations = 2.6 total cpu time spent up to now is 710.4 secs total energy = -129.33039673 Ry Harris-Foulkes estimate = -129.33038894 Ry estimated scf accuracy < 0.00015447 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.52E-07, avg # of iterations = 4.1 total cpu time spent up to now is 718.9 secs total energy = -129.33044095 Ry Harris-Foulkes estimate = -129.33046214 Ry estimated scf accuracy < 0.00013528 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.83E-07, avg # of iterations = 1.0 total cpu time spent up to now is 724.6 secs total energy = -129.33040357 Ry Harris-Foulkes estimate = -129.33044335 Ry estimated scf accuracy < 0.00007504 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 2.3 total cpu time spent up to now is 736.4 secs total energy = -129.33042248 Ry Harris-Foulkes estimate = -129.33042235 Ry estimated scf accuracy < 0.00000161 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-09, avg # of iterations = 2.7 total cpu time spent up to now is 741.6 secs total energy = -129.33042217 Ry Harris-Foulkes estimate = -129.33042275 Ry estimated scf accuracy < 0.00000205 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-09, avg # of iterations = 1.0 total cpu time spent up to now is 745.1 secs total energy = -129.33042193 Ry Harris-Foulkes estimate = -129.33042225 Ry estimated scf accuracy < 0.00000069 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 2.1 total cpu time spent up to now is 749.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.4797 ev ! total energy = -129.33042206 Ry Harris-Foulkes estimate = -129.33042206 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.92060516 Ry hartree contribution = 39.89136853 Ry xc contribution = -28.74394700 Ry ewald contribution = -104.54779492 Ry smearing contrib. (-TS) = -0.00944351 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00019986 -0.00107855 atom 2 type 1 force = 0.00000000 -0.00021349 0.05151051 atom 3 type 3 force = 0.00000000 0.00142597 -0.04026310 atom 4 type 3 force = 0.00000000 -0.00076960 -0.03734529 atom 5 type 3 force = 0.00000000 -0.00024302 0.02717643 Total force = 0.080073 Total SCF correction = 0.000044 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -63.58 -0.00058057 0.00000000 0.00000000 -85.40 0.00 0.00 0.00000000 -0.00057729 0.00000314 0.00 -84.92 0.46 0.00000000 0.00000314 -0.00013876 0.00 0.46 -20.41 number of scf cycles = 10 number of bfgs steps = 7 enthalpy old = -129.3268827753 Ry enthalpy new = -129.3304220638 Ry CASE: enthalpy_new < enthalpy_old WARNING: bfgs curvature condition failed, Theta= 0.411 new trust radius = 0.0498545782 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 326.62792 a.u.^3 ( 48.40126 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.161166456 0.000000000 0.000000000 0.000000000 1.162326548 -0.000505119 0.000000000 -0.000758892 1.355345764 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.000885075 -0.051289969 Ru 0.580583228 0.580118947 0.620682189 O 0.580583228 -0.001427678 0.484685946 O 0.000000000 0.578679743 0.486902906 O 0.580583228 0.579250379 -0.099878536 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) negative rho (up, down): 0.293E-07 0.293E-07 extrapolated charge 28.12613, renormalised to 28.00000 total cpu time spent up to now is 765.3 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.9 total cpu time spent up to now is 780.9 secs total energy = -129.33264148 Ry Harris-Foulkes estimate = -129.14713176 Ry estimated scf accuracy < 0.00433321 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 4.0 total cpu time spent up to now is 788.0 secs total energy = -129.33540490 Ry Harris-Foulkes estimate = -129.33584865 Ry estimated scf accuracy < 0.00194410 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 791.5 secs total energy = -129.33535933 Ry Harris-Foulkes estimate = -129.33549990 Ry estimated scf accuracy < 0.00057948 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 2.6 total cpu time spent up to now is 796.3 secs total energy = -129.33543420 Ry Harris-Foulkes estimate = -129.33542644 Ry estimated scf accuracy < 0.00008005 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 3.3 total cpu time spent up to now is 804.2 secs total energy = -129.33544978 Ry Harris-Foulkes estimate = -129.33545951 Ry estimated scf accuracy < 0.00005770 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 807.6 secs total energy = -129.33543447 Ry Harris-Foulkes estimate = -129.33545112 Ry estimated scf accuracy < 0.00002958 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 2.3 total cpu time spent up to now is 812.5 secs total energy = -129.33544298 Ry Harris-Foulkes estimate = -129.33544366 Ry estimated scf accuracy < 0.00000219 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 816.7 secs total energy = -129.33544300 Ry Harris-Foulkes estimate = -129.33544318 Ry estimated scf accuracy < 0.00000058 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.2 total cpu time spent up to now is 820.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.4167 ev ! total energy = -129.33544298 Ry Harris-Foulkes estimate = -129.33544306 Ry estimated scf accuracy < 0.00000010 Ry The total energy is the sum of the following terms: one-electron contribution = -35.80531632 Ry hartree contribution = 39.78197415 Ry xc contribution = -28.71322587 Ry ewald contribution = -104.59041054 Ry smearing contrib. (-TS) = -0.00846439 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00014825 0.00759207 atom 2 type 1 force = 0.00000000 -0.00013516 0.07412081 atom 3 type 3 force = 0.00000000 0.00164781 -0.05894636 atom 4 type 3 force = 0.00000000 -0.00100622 -0.05775391 atom 5 type 3 force = 0.00000000 -0.00035818 0.03498739 Total force = 0.116575 Total SCF correction = 0.000312 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -96.75 -0.00092076 0.00000000 0.00000000 -135.45 0.00 0.00 0.00000000 -0.00090595 0.00000610 0.00 -133.27 0.90 0.00000000 0.00000610 -0.00014627 0.00 0.90 -21.52 number of scf cycles = 11 number of bfgs steps = 8 enthalpy old = -129.3304220638 Ry enthalpy new = -129.3354429767 Ry CASE: enthalpy_new < enthalpy_old WARNING: bfgs curvature condition failed, Theta= 0.572 uphill step: resetting bfgs history new trust radius = 0.0551449417 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 316.04882 a.u.^3 ( 46.83360 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.143451360 0.000000000 0.000000000 0.000000000 1.144879084 -0.000386321 0.000000000 -0.000610403 1.352060894 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.000894074 -0.050274354 Ru 0.571725680 0.571458914 0.627939275 O 0.571725680 -0.001166890 0.476590127 O 0.000000000 0.569925229 0.479000372 O 0.571725680 0.570504176 -0.095469939 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 27.06299, renormalised to 28.00000 total cpu time spent up to now is 823.2 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.2 total cpu time spent up to now is 839.1 secs total energy = -129.24160457 Ry Harris-Foulkes estimate = -130.73896949 Ry estimated scf accuracy < 0.11448648 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 4.1 total cpu time spent up to now is 846.4 secs total energy = -129.35053841 Ry Harris-Foulkes estimate = -129.37066123 Ry estimated scf accuracy < 0.08239139 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 849.7 secs total energy = -129.34975706 Ry Harris-Foulkes estimate = -129.35408422 Ry estimated scf accuracy < 0.02438566 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 1.1 total cpu time spent up to now is 853.2 secs total energy = -129.34568500 Ry Harris-Foulkes estimate = -129.35063552 Ry estimated scf accuracy < 0.01162564 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 3.8 total cpu time spent up to now is 859.1 secs total energy = -129.34825027 Ry Harris-Foulkes estimate = -129.34821853 Ry estimated scf accuracy < 0.00010264 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 4.3 total cpu time spent up to now is 867.0 secs total energy = -129.34835750 Ry Harris-Foulkes estimate = -129.34838408 Ry estimated scf accuracy < 0.00045541 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 1.0 total cpu time spent up to now is 870.3 secs total energy = -129.34819399 Ry Harris-Foulkes estimate = -129.34835936 Ry estimated scf accuracy < 0.00038458 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 875.6 secs total energy = -129.34824304 Ry Harris-Foulkes estimate = -129.34824808 Ry estimated scf accuracy < 0.00000905 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-08, avg # of iterations = 3.1 total cpu time spent up to now is 882.6 secs total energy = -129.34823295 Ry Harris-Foulkes estimate = -129.34826489 Ry estimated scf accuracy < 0.00006499 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-08, avg # of iterations = 3.1 total cpu time spent up to now is 889.2 secs total energy = -129.34824564 Ry Harris-Foulkes estimate = -129.34824568 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 2.1 total cpu time spent up to now is 893.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.9189 ev ! total energy = -129.34824565 Ry Harris-Foulkes estimate = -129.34824566 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -33.83801608 Ry hartree contribution = 39.23693242 Ry xc contribution = -28.82084483 Ry ewald contribution = -105.91908391 Ry smearing contrib. (-TS) = -0.00723325 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00018765 0.00868053 atom 2 type 1 force = 0.00000000 0.00178653 0.10943790 atom 3 type 3 force = 0.00000000 -0.00033679 -0.08036786 atom 4 type 3 force = 0.00000000 -0.00105652 -0.08167592 atom 5 type 3 force = 0.00000000 -0.00020557 0.04392535 Total force = 0.164669 Total SCF correction = 0.000135 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 86.18 0.00050844 0.00000000 0.00000000 74.79 0.00 0.00 0.00000000 0.00048792 0.00000680 0.00 71.78 1.00 0.00000000 0.00000680 0.00076114 0.00 1.00 111.97 number of scf cycles = 12 number of bfgs steps = 9 enthalpy old = -129.3354429767 Ry enthalpy new = -129.3482456521 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1652548277 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 306.38831 a.u.^3 ( 45.40206 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.121087979 0.000000000 0.000000000 0.000000000 1.122606824 -0.000042309 0.000000000 -0.000191132 1.363402678 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.000943483 -0.047977957 Ru 0.560543989 0.560725467 0.662972581 O 0.560543989 -0.000707203 0.457877874 O 0.000000000 0.558639245 0.460577978 O 0.560543989 0.559284071 -0.083085305 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 27.11737, renormalised to 28.00000 total cpu time spent up to now is 896.0 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 13.1 total cpu time spent up to now is 913.4 secs total energy = -129.29977896 Ry Harris-Foulkes estimate = -130.61851364 Ry estimated scf accuracy < 0.10193200 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 3.7 total cpu time spent up to now is 920.6 secs total energy = -129.39377047 Ry Harris-Foulkes estimate = -129.41598986 Ry estimated scf accuracy < 0.10127069 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 923.9 secs total energy = -129.38894303 Ry Harris-Foulkes estimate = -129.39761508 Ry estimated scf accuracy < 0.03350752 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 1.5 total cpu time spent up to now is 928.2 secs total energy = -129.38712176 Ry Harris-Foulkes estimate = -129.39122623 Ry estimated scf accuracy < 0.00783258 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 4.0 total cpu time spent up to now is 935.7 secs total energy = -129.39047919 Ry Harris-Foulkes estimate = -129.39162047 Ry estimated scf accuracy < 0.00457531 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 1.0 total cpu time spent up to now is 939.0 secs total energy = -129.38976104 Ry Harris-Foulkes estimate = -129.39065759 Ry estimated scf accuracy < 0.00138674 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-06, avg # of iterations = 3.4 total cpu time spent up to now is 945.0 secs total energy = -129.39034446 Ry Harris-Foulkes estimate = -129.39052528 Ry estimated scf accuracy < 0.00066268 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 948.3 secs total energy = -129.39030196 Ry Harris-Foulkes estimate = -129.39037414 Ry estimated scf accuracy < 0.00019197 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.86E-07, avg # of iterations = 2.5 total cpu time spent up to now is 953.0 secs total energy = -129.39033048 Ry Harris-Foulkes estimate = -129.39033257 Ry estimated scf accuracy < 0.00000540 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 2.5 total cpu time spent up to now is 959.0 secs total energy = -129.39033130 Ry Harris-Foulkes estimate = -129.39033152 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.4 total cpu time spent up to now is 965.1 secs total energy = -129.39033146 Ry Harris-Foulkes estimate = -129.39033151 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 969.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.4254 ev ! total energy = -129.39033148 Ry Harris-Foulkes estimate = -129.39033148 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.47484934 Ry hartree contribution = 37.95088375 Ry xc contribution = -28.84808097 Ry ewald contribution = -108.01390189 Ry smearing contrib. (-TS) = -0.00438302 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00030745 0.02188081 atom 2 type 1 force = 0.00000000 0.00081860 0.11380361 atom 3 type 3 force = 0.00000000 -0.00136545 -0.07765633 atom 4 type 3 force = 0.00000000 0.00046776 -0.08396708 atom 5 type 3 force = 0.00000000 0.00038653 0.02593899 Total force = 0.164884 Total SCF correction = 0.000085 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 172.43 0.00086971 0.00000000 0.00000000 127.94 0.00 0.00 0.00000000 0.00082820 0.00000113 0.00 121.83 0.17 0.00000000 0.00000113 0.00181852 0.00 0.17 267.51 number of scf cycles = 13 number of bfgs steps = 10 enthalpy old = -129.3482456521 Ry enthalpy new = -129.3903314752 Ry CASE: enthalpy_new < enthalpy_old WARNING: bfgs curvature condition failed, Theta= 0.896 new trust radius = 0.2499623208 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 293.46909 a.u.^3 ( 43.48763 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.086959448 0.000000000 0.000000000 0.000000000 1.088503914 0.000408517 0.000000000 0.000370883 1.389115633 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001013190 -0.043864823 Ru 0.543479724 0.544179333 0.720927799 O 0.543479724 -0.000111121 0.432100890 O 0.000000000 0.541427644 0.434944153 O 0.543479724 0.542162759 -0.065715096 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) negative rho (up, down): 0.711E-04 0.711E-04 extrapolated charge 26.76768, renormalised to 28.00000 total cpu time spent up to now is 976.4 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 12.5 total cpu time spent up to now is 993.1 secs total energy = -129.22979550 Ry Harris-Foulkes estimate = -130.93265296 Ry estimated scf accuracy < 0.18245327 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.52E-04, avg # of iterations = 3.3 total cpu time spent up to now is 1000.3 secs total energy = -129.41447301 Ry Harris-Foulkes estimate = -129.48008457 Ry estimated scf accuracy < 0.32647461 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1003.9 secs total energy = -129.41648077 Ry Harris-Foulkes estimate = -129.42834757 Ry estimated scf accuracy < 0.08885963 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1008.3 secs total energy = -129.39435418 Ry Harris-Foulkes estimate = -129.41873504 Ry estimated scf accuracy < 0.04772544 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 3.1 total cpu time spent up to now is 1013.8 secs total energy = -129.41267756 Ry Harris-Foulkes estimate = -129.41298336 Ry estimated scf accuracy < 0.01054659 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-05, avg # of iterations = 1.1 total cpu time spent up to now is 1018.5 secs total energy = -129.41080272 Ry Harris-Foulkes estimate = -129.41277355 Ry estimated scf accuracy < 0.00925487 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1021.8 secs total energy = -129.40950397 Ry Harris-Foulkes estimate = -129.41108805 Ry estimated scf accuracy < 0.00325908 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 2.4 total cpu time spent up to now is 1026.8 secs total energy = -129.41044759 Ry Harris-Foulkes estimate = -129.41039561 Ry estimated scf accuracy < 0.00014899 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1031.9 secs total energy = -129.41035449 Ry Harris-Foulkes estimate = -129.41046654 Ry estimated scf accuracy < 0.00038530 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1036.2 secs total energy = -129.41034273 Ry Harris-Foulkes estimate = -129.41037559 Ry estimated scf accuracy < 0.00007816 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-07, avg # of iterations = 2.3 total cpu time spent up to now is 1042.6 secs total energy = -129.41035932 Ry Harris-Foulkes estimate = -129.41035934 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-10, avg # of iterations = 3.9 total cpu time spent up to now is 1049.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.6561 ev ! total energy = -129.41035950 Ry Harris-Foulkes estimate = -129.41035952 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -24.59718425 Ry hartree contribution = 35.59634816 Ry xc contribution = -28.82420601 Ry ewald contribution = -111.57898071 Ry smearing contrib. (-TS) = -0.00633669 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00030783 0.03068179 atom 2 type 1 force = 0.00000000 -0.00099746 -0.00469443 atom 3 type 3 force = 0.00000000 -0.00266921 -0.00304767 atom 4 type 3 force = 0.00000000 0.00263158 -0.01085109 atom 5 type 3 force = 0.00000000 0.00134292 -0.01208861 Total force = 0.035405 Total SCF correction = 0.000148 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 262.80 0.00112506 0.00000000 0.00000000 165.50 0.00 0.00 0.00000000 0.00106427 -0.00001610 0.00 156.56 -2.37 0.00000000 -0.00001610 0.00317018 0.00 -2.37 466.35 number of scf cycles = 14 number of bfgs steps = 11 enthalpy old = -129.3903314752 Ry enthalpy new = -129.4103594955 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0583520058 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 296.52146 a.u.^3 ( 43.93995 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.083530838 0.000000000 0.000000000 0.000000000 1.084830104 0.000284084 0.000000000 0.000309177 1.412773265 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001022825 -0.043237453 Ru 0.541765419 0.542388047 0.733193214 O 0.541765419 -0.000083355 0.435774352 O 0.000000000 0.539471411 0.439061726 O 0.541765419 0.540337741 -0.061417128 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 28.28816, renormalised to 28.00000 total cpu time spent up to now is 1052.6 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.6 total cpu time spent up to now is 1064.5 secs total energy = -129.40387310 Ry Harris-Foulkes estimate = -129.07676872 Ry estimated scf accuracy < 0.02274967 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1070.8 secs total energy = -129.41999441 Ry Harris-Foulkes estimate = -129.42517923 Ry estimated scf accuracy < 0.02113875 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.55E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1074.1 secs total energy = -129.42054363 Ry Harris-Foulkes estimate = -129.42131108 Ry estimated scf accuracy < 0.00379757 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 1.3 total cpu time spent up to now is 1077.7 secs total energy = -129.42013780 Ry Harris-Foulkes estimate = -129.42074025 Ry estimated scf accuracy < 0.00135847 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1083.1 secs total energy = -129.42052415 Ry Harris-Foulkes estimate = -129.42051660 Ry estimated scf accuracy < 0.00005034 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 1.9 total cpu time spent up to now is 1087.1 secs total energy = -129.42050070 Ry Harris-Foulkes estimate = -129.42052766 Ry estimated scf accuracy < 0.00007148 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1091.0 secs total energy = -129.42050731 Ry Harris-Foulkes estimate = -129.42050782 Ry estimated scf accuracy < 0.00000475 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.2 total cpu time spent up to now is 1095.0 secs total energy = -129.42050646 Ry Harris-Foulkes estimate = -129.42050779 Ry estimated scf accuracy < 0.00000228 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1100.3 secs total energy = -129.42050726 Ry Harris-Foulkes estimate = -129.42050763 Ry estimated scf accuracy < 0.00000105 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-09, avg # of iterations = 1.8 total cpu time spent up to now is 1103.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.3377 ev ! total energy = -129.42050731 Ry Harris-Foulkes estimate = -129.42050737 Ry estimated scf accuracy < 0.00000007 Ry The total energy is the sum of the following terms: one-electron contribution = -25.28350604 Ry hartree contribution = 35.77297819 Ry xc contribution = -28.75951707 Ry ewald contribution = -111.14419579 Ry smearing contrib. (-TS) = -0.00626660 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00033505 0.03198680 atom 2 type 1 force = 0.00000000 -0.00111551 0.03978082 atom 3 type 3 force = 0.00000000 -0.00288908 0.00567143 atom 4 type 3 force = 0.00000000 0.00282623 -0.00237682 atom 5 type 3 force = 0.00000000 0.00151341 -0.07506223 Total force = 0.091092 Total SCF correction = 0.000476 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 180.87 0.00083915 0.00000000 0.00000000 123.44 0.00 0.00 0.00000000 0.00078070 -0.00001075 0.00 114.84 -1.58 0.00000000 -0.00001075 0.00206865 0.00 -1.58 304.31 number of scf cycles = 15 number of bfgs steps = 12 enthalpy old = -129.4103594955 Ry enthalpy new = -129.4205073087 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1351123777 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 305.29130 a.u.^3 ( 45.23950 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.079257080 0.000000000 0.000000000 0.000000000 1.079008010 -0.000082444 0.000000000 0.000121538 1.468196467 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001077199 -0.037398344 Ru 0.539628540 0.539508644 0.772927621 O 0.539628540 -0.000316521 0.448190162 O 0.000000000 0.536491548 0.451989725 O 0.539628540 0.537586582 -0.073921203 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 28.80413, renormalised to 28.00000 total cpu time spent up to now is 1107.2 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.8 total cpu time spent up to now is 1122.6 secs total energy = -129.27564450 Ry Harris-Foulkes estimate = -128.51611327 Ry estimated scf accuracy < 0.22695946 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.11E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1130.1 secs total energy = -129.43440053 Ry Harris-Foulkes estimate = -129.49714571 Ry estimated scf accuracy < 0.26776554 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1133.4 secs total energy = -129.44229458 Ry Harris-Foulkes estimate = -129.45038785 Ry estimated scf accuracy < 0.04747176 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 1.1 total cpu time spent up to now is 1137.1 secs total energy = -129.44174462 Ry Harris-Foulkes estimate = -129.44411148 Ry estimated scf accuracy < 0.02038986 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-05, avg # of iterations = 1.1 total cpu time spent up to now is 1140.5 secs total energy = -129.43648998 Ry Harris-Foulkes estimate = -129.44230110 Ry estimated scf accuracy < 0.01125001 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 2.9 total cpu time spent up to now is 1147.1 secs total energy = -129.44066786 Ry Harris-Foulkes estimate = -129.44090164 Ry estimated scf accuracy < 0.00235973 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.43E-06, avg # of iterations = 1.2 total cpu time spent up to now is 1151.3 secs total energy = -129.44024034 Ry Harris-Foulkes estimate = -129.44071211 Ry estimated scf accuracy < 0.00189201 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.76E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1154.9 secs total energy = -129.44021242 Ry Harris-Foulkes estimate = -129.44034493 Ry estimated scf accuracy < 0.00038222 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 3.1 total cpu time spent up to now is 1159.6 secs total energy = -129.44026810 Ry Harris-Foulkes estimate = -129.44027538 Ry estimated scf accuracy < 0.00001470 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.25E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1165.7 secs total energy = -129.44027211 Ry Harris-Foulkes estimate = -129.44027556 Ry estimated scf accuracy < 0.00000755 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1170.4 secs total energy = -129.44027341 Ry Harris-Foulkes estimate = -129.44027345 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 3.1 total cpu time spent up to now is 1175.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.6459 ev ! total energy = -129.44027345 Ry Harris-Foulkes estimate = -129.44027345 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.82486397 Ry hartree contribution = 35.55514398 Ry xc contribution = -28.60560407 Ry ewald contribution = -110.55860939 Ry smearing contrib. (-TS) = -0.00634000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00034315 0.03728855 atom 2 type 1 force = 0.00000000 -0.00213211 -0.00174184 atom 3 type 3 force = 0.00000000 -0.00182617 0.01971483 atom 4 type 3 force = 0.00000000 0.00320319 0.01393737 atom 5 type 3 force = 0.00000000 0.00109824 -0.06919891 Total force = 0.082367 Total SCF correction = 0.000117 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -15.58 -0.00036722 0.00000000 0.00000000 -54.02 0.00 0.00 0.00000000 -0.00036347 -0.00000314 0.00 -53.47 -0.46 0.00000000 -0.00000314 0.00041287 0.00 -0.46 60.74 number of scf cycles = 16 number of bfgs steps = 13 enthalpy old = -129.4205073087 Ry enthalpy new = -129.4402734462 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1069269593 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 309.04172 a.u.^3 ( 45.79526 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.069918122 0.000000000 0.000000000 0.000000000 1.069085781 -0.000322422 0.000000000 0.000037695 1.513119875 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001158654 -0.024607734 Ru 0.534959061 0.534407783 0.800989994 O 0.534959061 -0.000793784 0.461504390 O 0.000000000 0.531959547 0.464739168 O 0.534959061 0.532864920 -0.093405529 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 28.33971, renormalised to 28.00000 total cpu time spent up to now is 1183.1 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.4 total cpu time spent up to now is 1203.6 secs total energy = -129.42668632 Ry Harris-Foulkes estimate = -129.05082961 Ry estimated scf accuracy < 0.03144875 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1209.7 secs total energy = -129.44954547 Ry Harris-Foulkes estimate = -129.45966344 Ry estimated scf accuracy < 0.04588015 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1213.0 secs total energy = -129.45083618 Ry Harris-Foulkes estimate = -129.45222637 Ry estimated scf accuracy < 0.00790420 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 1.1 total cpu time spent up to now is 1216.7 secs total energy = -129.45016776 Ry Harris-Foulkes estimate = -129.45116103 Ry estimated scf accuracy < 0.00315196 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 2.4 total cpu time spent up to now is 1221.9 secs total energy = -129.45058238 Ry Harris-Foulkes estimate = -129.45062121 Ry estimated scf accuracy < 0.00012152 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 3.1 total cpu time spent up to now is 1228.4 secs total energy = -129.45057076 Ry Harris-Foulkes estimate = -129.45078120 Ry estimated scf accuracy < 0.00060545 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 2.9 total cpu time spent up to now is 1233.9 secs total energy = -129.45063156 Ry Harris-Foulkes estimate = -129.45064061 Ry estimated scf accuracy < 0.00001726 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1239.6 secs total energy = -129.45063768 Ry Harris-Foulkes estimate = -129.45064142 Ry estimated scf accuracy < 0.00001428 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1242.9 secs total energy = -129.45063785 Ry Harris-Foulkes estimate = -129.45063848 Ry estimated scf accuracy < 0.00000262 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.36E-09, avg # of iterations = 2.1 total cpu time spent up to now is 1247.1 secs total energy = -129.45063795 Ry Harris-Foulkes estimate = -129.45063811 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 2.7 total cpu time spent up to now is 1252.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.3302 ev ! total energy = -129.45063805 Ry Harris-Foulkes estimate = -129.45063806 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -26.10018416 Ry hartree contribution = 35.43916491 Ry xc contribution = -28.55198153 Ry ewald contribution = -110.23182737 Ry smearing contrib. (-TS) = -0.00580989 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00024305 0.02879210 atom 2 type 1 force = 0.00000000 -0.00276435 -0.00808824 atom 3 type 3 force = 0.00000000 -0.00005255 0.00944960 atom 4 type 3 force = 0.00000000 0.00248623 0.00581213 atom 5 type 3 force = 0.00000000 0.00057372 -0.03596560 Total force = 0.048221 Total SCF correction = 0.000201 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -83.25 -0.00066715 0.00000000 0.00000000 -98.14 0.00 0.00 0.00000000 -0.00063443 -0.00000237 0.00 -93.33 -0.35 0.00000000 -0.00000237 -0.00039609 0.00 -0.35 -58.27 number of scf cycles = 17 number of bfgs steps = 14 enthalpy old = -129.4402734462 Ry enthalpy new = -129.4506380456 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0922333598 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 306.32830 a.u.^3 ( 45.39317 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.053597064 0.000000000 0.000000000 0.000000000 1.053220195 -0.000563557 0.000000000 -0.000088122 1.546011525 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001242393 -0.008407390 Ru 0.526798532 0.525975309 0.825345179 O 0.526798532 -0.001107225 0.466937148 O 0.000000000 0.524638645 0.468718293 O 0.526798532 0.525178066 -0.108742087 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 27.75204, renormalised to 28.00000 total cpu time spent up to now is 1255.1 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.5 total cpu time spent up to now is 1270.8 secs total energy = -129.44069356 Ry Harris-Foulkes estimate = -129.74556479 Ry estimated scf accuracy < 0.02006988 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-05, avg # of iterations = 2.9 total cpu time spent up to now is 1277.0 secs total energy = -129.45178888 Ry Harris-Foulkes estimate = -129.46204329 Ry estimated scf accuracy < 0.05437513 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-05, avg # of iterations = 1.1 total cpu time spent up to now is 1280.3 secs total energy = -129.45470193 Ry Harris-Foulkes estimate = -129.45526786 Ry estimated scf accuracy < 0.00558045 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1283.6 secs total energy = -129.45351509 Ry Harris-Foulkes estimate = -129.45483814 Ry estimated scf accuracy < 0.00333450 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 2.4 total cpu time spent up to now is 1288.5 secs total energy = -129.45439911 Ry Harris-Foulkes estimate = -129.45436545 Ry estimated scf accuracy < 0.00024635 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 1.3 total cpu time spent up to now is 1292.6 secs total energy = -129.45433622 Ry Harris-Foulkes estimate = -129.45441235 Ry estimated scf accuracy < 0.00036216 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1295.9 secs total energy = -129.45431203 Ry Harris-Foulkes estimate = -129.45434858 Ry estimated scf accuracy < 0.00012068 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-07, avg # of iterations = 2.1 total cpu time spent up to now is 1300.2 secs total energy = -129.45432311 Ry Harris-Foulkes estimate = -129.45432595 Ry estimated scf accuracy < 0.00000688 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 2.7 total cpu time spent up to now is 1305.8 secs total energy = -129.45432535 Ry Harris-Foulkes estimate = -129.45432551 Ry estimated scf accuracy < 0.00000126 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 1.2 total cpu time spent up to now is 1309.3 secs total energy = -129.45432529 Ry Harris-Foulkes estimate = -129.45432544 Ry estimated scf accuracy < 0.00000037 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1314.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.3358 ev ! total energy = -129.45432533 Ry Harris-Foulkes estimate = -129.45432536 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -25.01048199 Ry hartree contribution = 34.93337548 Ry xc contribution = -28.55409525 Ry ewald contribution = -110.81815016 Ry smearing contrib. (-TS) = -0.00497341 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00011397 0.00807626 atom 2 type 1 force = 0.00000000 -0.00150601 -0.03133742 atom 3 type 3 force = 0.00000000 -0.00001923 0.01227932 atom 4 type 3 force = 0.00000000 0.00148910 0.01022523 atom 5 type 3 force = 0.00000000 0.00015012 0.00075661 Total force = 0.036162 Total SCF correction = 0.000284 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -60.07 -0.00037384 0.00000000 0.00000000 -54.99 0.00 0.00 0.00000000 -0.00032910 0.00000655 0.00 -48.41 0.96 0.00000000 0.00000655 -0.00052209 0.00 0.96 -76.80 number of scf cycles = 18 number of bfgs steps = 15 enthalpy old = -129.4506380456 Ry enthalpy new = -129.4543253330 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0474611714 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 305.62698 a.u.^3 ( 45.28924 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.055715840 0.000000000 0.000000000 0.000000000 1.056447450 -0.000414519 0.000000000 0.000007182 1.534673775 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001256307 -0.006541765 Ru 0.527857920 0.527384626 0.811001966 O 0.527857920 -0.001192783 0.468500219 O 0.000000000 0.526601672 0.469383903 O 0.527857920 0.526828176 -0.110331949 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) negative rho (up, down): 0.607E-06 0.607E-06 extrapolated charge 27.93576, renormalised to 28.00000 total cpu time spent up to now is 1317.1 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.9 negative rho (up, down): 0.321E-06 0.321E-06 total cpu time spent up to now is 1328.0 secs total energy = -129.45316665 Ry Harris-Foulkes estimate = -129.53273619 Ry estimated scf accuracy < 0.00557487 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 2.2 negative rho (up, down): 0.256E-06 0.256E-06 total cpu time spent up to now is 1333.1 secs total energy = -129.45496089 Ry Harris-Foulkes estimate = -129.45600688 Ry estimated scf accuracy < 0.00400859 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 1.0 negative rho (up, down): 0.170E-06 0.170E-06 total cpu time spent up to now is 1336.8 secs total energy = -129.45538985 Ry Harris-Foulkes estimate = -129.45540801 Ry estimated scf accuracy < 0.00016273 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.81E-07, avg # of iterations = 2.4 total cpu time spent up to now is 1341.0 secs total energy = -129.45540980 Ry Harris-Foulkes estimate = -129.45541100 Ry estimated scf accuracy < 0.00005679 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1345.2 secs total energy = -129.45541610 Ry Harris-Foulkes estimate = -129.45541675 Ry estimated scf accuracy < 0.00001407 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-08, avg # of iterations = 1.1 total cpu time spent up to now is 1349.0 secs total energy = -129.45541527 Ry Harris-Foulkes estimate = -129.45541700 Ry estimated scf accuracy < 0.00000389 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 2.2 total cpu time spent up to now is 1354.3 secs total energy = -129.45541616 Ry Harris-Foulkes estimate = -129.45541640 Ry estimated scf accuracy < 0.00000094 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-09, avg # of iterations = 1.1 total cpu time spent up to now is 1359.4 secs total energy = -129.45541619 Ry Harris-Foulkes estimate = -129.45541625 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-10, avg # of iterations = 2.3 total cpu time spent up to now is 1363.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.4658 ev ! total energy = -129.45541622 Ry Harris-Foulkes estimate = -129.45541622 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.80703652 Ry hartree contribution = 35.38002232 Ry xc contribution = -28.60746801 Ry ewald contribution = -110.41610753 Ry smearing contrib. (-TS) = -0.00482648 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00005922 0.00478198 atom 2 type 1 force = 0.00000000 -0.00108556 0.01299608 atom 3 type 3 force = 0.00000000 0.00033083 -0.00707618 atom 4 type 3 force = 0.00000000 0.00073130 -0.00993169 atom 5 type 3 force = 0.00000000 0.00008265 -0.00077018 Total force = 0.018518 Total SCF correction = 0.000075 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -11.16 -0.00003092 0.00000000 0.00000000 -4.55 0.00 0.00 0.00000000 -0.00000819 0.00000286 0.00 -1.20 0.42 0.00000000 0.00000286 -0.00018852 0.00 0.42 -27.73 number of scf cycles = 19 number of bfgs steps = 16 enthalpy old = -129.4543253330 Ry enthalpy new = -129.4554162214 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0143822559 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 304.36268 a.u.^3 ( 45.10189 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.054263022 0.000000000 0.000000000 0.000000000 1.055699564 -0.000297974 0.000000000 0.000107035 1.531515489 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001262721 -0.005924774 Ru 0.527131511 0.526914620 0.811483727 O 0.527131511 -0.001108498 0.465638916 O 0.000000000 0.526357102 0.465928667 O 0.527131511 0.526453748 -0.108299920 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 27.88372, renormalised to 28.00000 total cpu time spent up to now is 1366.5 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 total cpu time spent up to now is 1376.3 secs total energy = -129.45342140 Ry Harris-Foulkes estimate = -129.59297254 Ry estimated scf accuracy < 0.00265797 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1383.4 secs total energy = -129.45557730 Ry Harris-Foulkes estimate = -129.45679941 Ry estimated scf accuracy < 0.00625643 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-06, avg # of iterations = 1.1 total cpu time spent up to now is 1387.7 secs total energy = -129.45579636 Ry Harris-Foulkes estimate = -129.45591705 Ry estimated scf accuracy < 0.00104883 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1391.0 secs total energy = -129.45558030 Ry Harris-Foulkes estimate = -129.45581922 Ry estimated scf accuracy < 0.00060639 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 2.2 total cpu time spent up to now is 1396.0 secs total energy = -129.45571395 Ry Harris-Foulkes estimate = -129.45570610 Ry estimated scf accuracy < 0.00000765 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 3.4 total cpu time spent up to now is 1403.5 secs total energy = -129.45570774 Ry Harris-Foulkes estimate = -129.45572124 Ry estimated scf accuracy < 0.00006097 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1409.2 secs total energy = -129.45570460 Ry Harris-Foulkes estimate = -129.45571023 Ry estimated scf accuracy < 0.00001553 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1414.2 secs total energy = -129.45570661 Ry Harris-Foulkes estimate = -129.45570670 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-10, avg # of iterations = 3.1 total cpu time spent up to now is 1420.2 secs total energy = -129.45570665 Ry Harris-Foulkes estimate = -129.45570676 Ry estimated scf accuracy < 0.00000035 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1424.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.5111 ev ! total energy = -129.45570668 Ry Harris-Foulkes estimate = -129.45570669 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = -25.31359582 Ry hartree contribution = 35.18766774 Ry xc contribution = -28.60970111 Ry ewald contribution = -110.71527311 Ry smearing contrib. (-TS) = -0.00480438 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00004768 0.00292967 atom 2 type 1 force = 0.00000000 -0.00050728 0.00018693 atom 3 type 3 force = 0.00000000 -0.00012572 -0.00013143 atom 4 type 3 force = 0.00000000 0.00058674 -0.00306921 atom 5 type 3 force = 0.00000000 0.00009394 0.00008403 Total force = 0.004323 Total SCF correction = 0.000185 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.02 0.00000015 0.00000000 0.00000000 0.02 0.00 0.00 0.00000000 0.00001329 0.00000236 0.00 1.96 0.35 0.00000000 0.00000236 -0.00001308 0.00 0.35 -1.92 number of scf cycles = 20 number of bfgs steps = 17 enthalpy old = -129.4554162214 Ry enthalpy new = -129.4557066779 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0066371347 bohr new conv_thr = 0.0000000290 Ry new unit-cell volume = 304.16525 a.u.^3 ( 45.07264 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.053660027 0.000000000 0.000000000 0.000000000 1.055634488 -0.000206432 0.000000000 0.000192913 1.531492351 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001273455 -0.004746204 Ru 0.526830014 0.526818254 0.811547644 O 0.526830014 -0.001109289 0.465512696 O 0.000000000 0.526475780 0.464994725 O 0.526830014 0.526437096 -0.108370093 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 27.98183, renormalised to 28.00000 total cpu time spent up to now is 1427.4 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1433.7 secs total energy = -129.45563734 Ry Harris-Foulkes estimate = -129.47708712 Ry estimated scf accuracy < 0.00015663 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-07, avg # of iterations = 2.8 total cpu time spent up to now is 1438.9 secs total energy = -129.45571778 Ry Harris-Foulkes estimate = -129.45577037 Ry estimated scf accuracy < 0.00023735 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1442.6 secs total energy = -129.45573118 Ry Harris-Foulkes estimate = -129.45573453 Ry estimated scf accuracy < 0.00002590 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.25E-08, avg # of iterations = 1.2 total cpu time spent up to now is 1446.7 secs total energy = -129.45572737 Ry Harris-Foulkes estimate = -129.45573212 Ry estimated scf accuracy < 0.00001274 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 2.5 total cpu time spent up to now is 1452.7 secs total energy = -129.45573015 Ry Harris-Foulkes estimate = -129.45573009 Ry estimated scf accuracy < 0.00000035 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 2.6 total cpu time spent up to now is 1457.6 secs total energy = -129.45572970 Ry Harris-Foulkes estimate = -129.45573023 Ry estimated scf accuracy < 0.00000062 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 1.1 total cpu time spent up to now is 1460.9 secs total energy = -129.45572963 Ry Harris-Foulkes estimate = -129.45572972 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.10E-10, avg # of iterations = 2.1 total cpu time spent up to now is 1465.6 secs total energy = -129.45572968 Ry Harris-Foulkes estimate = -129.45572970 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 1.9 total cpu time spent up to now is 1469.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.5158 ev ! total energy = -129.45572968 Ry Harris-Foulkes estimate = -129.45572969 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.26778143 Ry hartree contribution = 35.17053322 Ry xc contribution = -28.61116583 Ry ewald contribution = -110.74252636 Ry smearing contrib. (-TS) = -0.00478929 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00001277 0.00088467 atom 2 type 1 force = 0.00000000 -0.00029926 -0.00017058 atom 3 type 3 force = 0.00000000 -0.00008370 0.00086527 atom 4 type 3 force = 0.00000000 0.00031692 -0.00160881 atom 5 type 3 force = 0.00000000 0.00007882 0.00002945 Total force = 0.002086 Total SCF correction = 0.000150 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 2.44 0.00001274 0.00000000 0.00000000 1.87 0.00 0.00 0.00000000 0.00002978 0.00000026 0.00 4.38 0.04 0.00000000 0.00000026 0.00000718 0.00 0.04 1.06 number of scf cycles = 21 number of bfgs steps = 18 enthalpy old = -129.4557066779 Ry enthalpy new = -129.4557296826 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0043818126 bohr new conv_thr = 0.0000000023 Ry new unit-cell volume = 304.23267 a.u.^3 ( 45.08263 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.053448241 0.000000000 0.000000000 0.000000000 1.056396093 -0.000161633 0.000000000 0.000233495 1.531035186 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001280667 -0.004004193 Ru 0.526724121 0.527105429 0.811103614 O 0.526724121 -0.001119526 0.465738153 O 0.000000000 0.526985207 0.464109202 O 0.526724121 0.526838972 -0.108427423 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 28.00620, renormalised to 28.00000 total cpu time spent up to now is 1475.4 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.94E-08, avg # of iterations = 1.6 total cpu time spent up to now is 1485.1 secs total energy = -129.45573952 Ry Harris-Foulkes estimate = -129.44845977 Ry estimated scf accuracy < 0.00001088 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 2.7 total cpu time spent up to now is 1490.2 secs total energy = -129.45574283 Ry Harris-Foulkes estimate = -129.45574416 Ry estimated scf accuracy < 0.00000533 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1496.2 secs total energy = -129.45574285 Ry Harris-Foulkes estimate = -129.45574319 Ry estimated scf accuracy < 0.00000159 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-09, avg # of iterations = 1.7 total cpu time spent up to now is 1499.8 secs total energy = -129.45574282 Ry Harris-Foulkes estimate = -129.45574301 Ry estimated scf accuracy < 0.00000069 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 2.4 total cpu time spent up to now is 1504.4 secs total energy = -129.45574293 Ry Harris-Foulkes estimate = -129.45574302 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1508.8 secs total energy = -129.45574298 Ry Harris-Foulkes estimate = -129.45574298 Ry estimated scf accuracy < 9.9E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-11, avg # of iterations = 2.1 total cpu time spent up to now is 1513.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.5131 ev ! total energy = -129.45574298 Ry Harris-Foulkes estimate = -129.45574298 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.29631486 Ry hartree contribution = 35.18063311 Ry xc contribution = -28.61145458 Ry ewald contribution = -110.72381835 Ry smearing contrib. (-TS) = -0.00478830 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 0.00001370 -0.00035222 atom 2 type 1 force = 0.00000000 0.00002297 -0.00022170 atom 3 type 3 force = 0.00000000 -0.00015839 0.00143428 atom 4 type 3 force = 0.00000000 0.00007137 -0.00084840 atom 5 type 3 force = 0.00000000 0.00005035 -0.00001196 Total force = 0.001727 Total SCF correction = 0.000094 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.90 0.00000725 0.00000000 0.00000000 1.07 0.00 0.00 0.00000000 0.00001810 0.00000017 0.00 2.66 0.03 0.00000000 0.00000017 0.00001346 0.00 0.03 1.98 number of scf cycles = 22 number of bfgs steps = 19 enthalpy old = -129.4557296826 Ry enthalpy new = -129.4557429784 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0047478690 bohr new conv_thr = 0.0000000013 Ry new unit-cell volume = 304.40207 a.u.^3 ( 45.10773 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.053276096 0.000000000 0.000000000 0.000000000 1.057376470 -0.000108310 0.000000000 0.000282434 1.530717498 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001283594 -0.003546976 Ru 0.526638048 0.527542446 0.810694438 O 0.526638048 -0.001157429 0.466437342 O 0.000000000 0.527591539 0.463202753 O 0.526638048 0.527353221 -0.108526505 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 28.01558, renormalised to 28.00000 total cpu time spent up to now is 1519.8 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1526.6 secs total energy = -129.45572400 Ry Harris-Foulkes estimate = -129.43744343 Ry estimated scf accuracy < 0.00003212 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1532.8 secs total energy = -129.45575476 Ry Harris-Foulkes estimate = -129.45576853 Ry estimated scf accuracy < 0.00007375 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1538.0 secs total energy = -129.45575477 Ry Harris-Foulkes estimate = -129.45575802 Ry estimated scf accuracy < 0.00001780 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1542.2 secs total energy = -129.45575110 Ry Harris-Foulkes estimate = -129.45575530 Ry estimated scf accuracy < 0.00000791 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.8 total cpu time spent up to now is 1548.1 secs total energy = -129.45575359 Ry Harris-Foulkes estimate = -129.45575402 Ry estimated scf accuracy < 0.00000216 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.72E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1551.8 secs total energy = -129.45575339 Ry Harris-Foulkes estimate = -129.45575367 Ry estimated scf accuracy < 0.00000069 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 2.1 total cpu time spent up to now is 1556.7 secs total energy = -129.45575354 Ry Harris-Foulkes estimate = -129.45575354 Ry estimated scf accuracy < 8.4E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 2.4 total cpu time spent up to now is 1562.4 secs total energy = -129.45575354 Ry Harris-Foulkes estimate = -129.45575354 Ry estimated scf accuracy < 4.1E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1566.5 secs total energy = -129.45575354 Ry Harris-Foulkes estimate = -129.45575354 Ry estimated scf accuracy < 7.3E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 2.3 total cpu time spent up to now is 1571.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.5070 ev ! total energy = -129.45575354 Ry Harris-Foulkes estimate = -129.45575354 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -25.34956036 Ry hartree contribution = 35.19884500 Ry xc contribution = -28.61091136 Ry ewald contribution = -110.68933402 Ry smearing contrib. (-TS) = -0.00479279 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 0.00004334 -0.00105401 atom 2 type 1 force = 0.00000000 0.00009309 -0.00004335 atom 3 type 3 force = 0.00000000 0.00001217 0.00133093 atom 4 type 3 force = 0.00000000 -0.00017481 -0.00025043 atom 5 type 3 force = 0.00000000 0.00002621 0.00001686 Total force = 0.001729 Total SCF correction = 0.000048 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.06 -0.00001063 0.00000000 0.00000000 -1.56 0.00 0.00 0.00000000 0.00000246 -0.00000142 0.00 0.36 -0.21 0.00000000 -0.00000142 0.00000694 0.00 -0.21 1.02 number of scf cycles = 23 number of bfgs steps = 20 enthalpy old = -129.4557429784 Ry enthalpy new = -129.4557535419 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0050674769 bohr new conv_thr = 0.0000000011 Ry new unit-cell volume = 304.50808 a.u.^3 ( 45.12344 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.052776888 0.000000000 0.000000000 0.000000000 1.058307105 -0.000130873 0.000000000 0.000260496 1.530629524 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001277786 -0.003486517 Ru 0.526388444 0.527946108 0.810519405 O 0.526388444 -0.001192889 0.467309994 O 0.000000000 0.528092373 0.462389494 O 0.526388444 0.527845431 -0.108598621 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 28.00975, renormalised to 28.00000 total cpu time spent up to now is 1579.3 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.66E-08, avg # of iterations = 1.4 total cpu time spent up to now is 1589.2 secs total energy = -129.45574622 Ry Harris-Foulkes estimate = -129.44429746 Ry estimated scf accuracy < 0.00001932 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.90E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1596.2 secs total energy = -129.45576072 Ry Harris-Foulkes estimate = -129.45576759 Ry estimated scf accuracy < 0.00003743 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1599.6 secs total energy = -129.45576134 Ry Harris-Foulkes estimate = -129.45576262 Ry estimated scf accuracy < 0.00000784 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1604.1 secs total energy = -129.45576024 Ry Harris-Foulkes estimate = -129.45576162 Ry estimated scf accuracy < 0.00000315 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 2.9 total cpu time spent up to now is 1609.3 secs total energy = -129.45576128 Ry Harris-Foulkes estimate = -129.45576146 Ry estimated scf accuracy < 0.00000113 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.03E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1613.1 secs total energy = -129.45576110 Ry Harris-Foulkes estimate = -129.45576131 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 2.1 total cpu time spent up to now is 1617.7 secs total energy = -129.45576121 Ry Harris-Foulkes estimate = -129.45576120 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 2.4 total cpu time spent up to now is 1622.5 secs total energy = -129.45576120 Ry Harris-Foulkes estimate = -129.45576121 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 1.1 total cpu time spent up to now is 1627.8 secs total energy = -129.45576120 Ry Harris-Foulkes estimate = -129.45576120 Ry estimated scf accuracy < 4.9E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 2.1 total cpu time spent up to now is 1632.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.5032 ev ! total energy = -129.45576120 Ry Harris-Foulkes estimate = -129.45576120 Ry estimated scf accuracy < 8.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -25.37931413 Ry hartree contribution = 35.20905329 Ry xc contribution = -28.61041216 Ry ewald contribution = -110.67028834 Ry smearing contrib. (-TS) = -0.00479985 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 0.00004666 -0.00110709 atom 2 type 1 force = 0.00000000 0.00024332 0.00007213 atom 3 type 3 force = 0.00000000 -0.00000837 0.00112550 atom 4 type 3 force = 0.00000000 -0.00027669 -0.00014562 atom 5 type 3 force = 0.00000000 -0.00000491 0.00005508 Total force = 0.001631 Total SCF correction = 0.000013 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -1.35 -0.00001598 0.00000000 0.00000000 -2.35 0.00 0.00 0.00000000 -0.00001175 -0.00000015 0.00 -1.73 -0.02 0.00000000 -0.00000015 0.00000028 0.00 -0.02 0.04 number of scf cycles = 24 number of bfgs steps = 21 enthalpy old = -129.4557535419 Ry enthalpy new = -129.4557612032 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0076007936 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 304.54286 a.u.^3 ( 45.12859 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.051899654 0.000000000 0.000000000 0.000000000 1.059232039 -0.000130493 0.000000000 0.000260484 1.530743106 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001262276 -0.003720972 Ru 0.525949827 0.528405779 0.810599364 O 0.525949827 -0.001238625 0.468693821 O 0.000000000 0.528552989 0.461282621 O 0.525949827 0.528337231 -0.108599681 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 28.00320, renormalised to 28.00000 total cpu time spent up to now is 1634.9 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.06E-08, avg # of iterations = 1.9 total cpu time spent up to now is 1645.0 secs total energy = -129.45576659 Ry Harris-Foulkes estimate = -129.45201056 Ry estimated scf accuracy < 0.00001444 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.16E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1649.4 secs total energy = -129.45576902 Ry Harris-Foulkes estimate = -129.45577124 Ry estimated scf accuracy < 0.00001101 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1653.6 secs total energy = -129.45576899 Ry Harris-Foulkes estimate = -129.45576986 Ry estimated scf accuracy < 0.00000270 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1658.3 secs total energy = -129.45576929 Ry Harris-Foulkes estimate = -129.45576929 Ry estimated scf accuracy < 0.00000056 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 1.1 total cpu time spent up to now is 1662.6 secs total energy = -129.45576929 Ry Harris-Foulkes estimate = -129.45576932 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.11E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1666.7 secs total energy = -129.45576928 Ry Harris-Foulkes estimate = -129.45576930 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 2.3 total cpu time spent up to now is 1671.7 secs total energy = -129.45576929 Ry Harris-Foulkes estimate = -129.45576929 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.18E-11, avg # of iterations = 1.3 total cpu time spent up to now is 1675.2 secs total energy = -129.45576929 Ry Harris-Foulkes estimate = -129.45576929 Ry estimated scf accuracy < 3.7E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1679.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.5017 ev ! total energy = -129.45576929 Ry Harris-Foulkes estimate = -129.45576929 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -25.38401220 Ry hartree contribution = 35.21047335 Ry xc contribution = -28.61000724 Ry ewald contribution = -110.66741110 Ry smearing contrib. (-TS) = -0.00481209 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 0.00004245 -0.00069606 atom 2 type 1 force = 0.00000000 0.00011329 0.00019365 atom 3 type 3 force = 0.00000000 0.00018728 0.00037695 atom 4 type 3 force = 0.00000000 -0.00031885 0.00008791 atom 5 type 3 force = 0.00000000 -0.00002417 0.00003754 Total force = 0.000908 Total SCF correction = 0.000022 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -1.89 -0.00001917 0.00000000 0.00000000 -2.82 0.00 0.00 0.00000000 -0.00001378 -0.00000082 0.00 -2.03 -0.12 0.00000000 -0.00000082 -0.00000563 0.00 -0.12 -0.83 number of scf cycles = 25 number of bfgs steps = 22 enthalpy old = -129.4557612032 Ry enthalpy new = -129.4557692903 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0040912661 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 304.45814 a.u.^3 ( 45.11604 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.051055186 0.000000000 0.000000000 0.000000000 1.059607736 -0.000174155 0.000000000 0.000219565 1.531003800 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001246165 -0.004050685 Ru 0.525527593 0.528588977 0.810888992 O 0.525527593 -0.001235670 0.469500192 O 0.000000000 0.528666381 0.460693553 O 0.525527593 0.528539344 -0.108564797 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 27.99221, renormalised to 28.00000 total cpu time spent up to now is 1682.5 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1692.8 secs total energy = -129.45576490 Ry Harris-Foulkes estimate = -129.46493377 Ry estimated scf accuracy < 0.00000882 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1699.0 secs total energy = -129.45577193 Ry Harris-Foulkes estimate = -129.45577508 Ry estimated scf accuracy < 0.00001745 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1702.8 secs total energy = -129.45577183 Ry Harris-Foulkes estimate = -129.45577267 Ry estimated scf accuracy < 0.00000474 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1706.1 secs total energy = -129.45577081 Ry Harris-Foulkes estimate = -129.45577201 Ry estimated scf accuracy < 0.00000184 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 2.8 total cpu time spent up to now is 1711.4 secs total energy = -129.45577135 Ry Harris-Foulkes estimate = -129.45577153 Ry estimated scf accuracy < 0.00000075 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1714.7 secs total energy = -129.45577131 Ry Harris-Foulkes estimate = -129.45577139 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-10, avg # of iterations = 2.2 total cpu time spent up to now is 1719.3 secs total energy = -129.45577136 Ry Harris-Foulkes estimate = -129.45577136 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-11, avg # of iterations = 1.7 total cpu time spent up to now is 1723.1 secs total energy = -129.45577136 Ry Harris-Foulkes estimate = -129.45577136 Ry estimated scf accuracy < 6.0E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-11, avg # of iterations = 1.1 total cpu time spent up to now is 1726.5 secs total energy = -129.45577136 Ry Harris-Foulkes estimate = -129.45577136 Ry estimated scf accuracy < 1.7E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-12, avg # of iterations = 2.9 total cpu time spent up to now is 1733.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.5043 ev ! total energy = -129.45577136 Ry Harris-Foulkes estimate = -129.45577136 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -25.35326647 Ry hartree contribution = 35.19962512 Ry xc contribution = -28.61011334 Ry ewald contribution = -110.68719766 Ry smearing contrib. (-TS) = -0.00481902 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 0.00001337 -0.00016289 atom 2 type 1 force = 0.00000000 0.00015957 0.00009782 atom 3 type 3 force = 0.00000000 0.00004451 0.00009381 atom 4 type 3 force = 0.00000000 -0.00018745 -0.00005244 atom 5 type 3 force = 0.00000000 -0.00003000 0.00002371 Total force = 0.000334 Total SCF correction = 0.000056 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -1.02 -0.00000623 0.00000000 0.00000000 -0.92 0.00 0.00 0.00000000 -0.00001019 0.00000099 0.00 -1.50 0.15 0.00000000 0.00000099 -0.00000445 0.00 0.15 -0.65 number of scf cycles = 26 number of bfgs steps = 23 enthalpy old = -129.4557692903 Ry enthalpy new = -129.4557713582 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0006986524 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 304.38608 a.u.^3 ( 45.10536 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.050891251 0.000000000 0.000000000 0.000000000 1.059438767 -0.000149585 0.000000000 0.000242998 1.531124362 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001241335 -0.004175024 Ru 0.525445626 0.528553249 0.811069538 O 0.525445626 -0.001217573 0.469607672 O 0.000000000 0.528542204 0.460640814 O 0.525445626 0.528448807 -0.108510779 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 27.99337, renormalised to 28.00000 total cpu time spent up to now is 1736.2 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1744.1 secs total energy = -129.45576596 Ry Harris-Foulkes estimate = -129.46356315 Ry estimated scf accuracy < 0.00000534 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1750.1 secs total energy = -129.45577158 Ry Harris-Foulkes estimate = -129.45577421 Ry estimated scf accuracy < 0.00001414 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1754.0 secs total energy = -129.45577176 Ry Harris-Foulkes estimate = -129.45577220 Ry estimated scf accuracy < 0.00000323 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1757.4 secs total energy = -129.45577112 Ry Harris-Foulkes estimate = -129.45577184 Ry estimated scf accuracy < 0.00000166 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-09, avg # of iterations = 2.3 total cpu time spent up to now is 1761.9 secs total energy = -129.45577154 Ry Harris-Foulkes estimate = -129.45577154 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 1.6 total cpu time spent up to now is 1765.6 secs total energy = -129.45577153 Ry Harris-Foulkes estimate = -129.45577155 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1769.9 secs total energy = -129.45577152 Ry Harris-Foulkes estimate = -129.45577153 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.24E-11, avg # of iterations = 2.1 total cpu time spent up to now is 1773.8 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.5068 ev ! total energy = -129.45577152 Ry Harris-Foulkes estimate = -129.45577152 Ry estimated scf accuracy < 3.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -25.33064509 Ry hartree contribution = 35.19165254 Ry xc contribution = -28.61034227 Ry ewald contribution = -110.70161801 Ry smearing contrib. (-TS) = -0.00481870 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 0.00000423 0.00001381 atom 2 type 1 force = 0.00000000 0.00000266 0.00002632 atom 3 type 3 force = 0.00000000 0.00010290 -0.00008297 atom 4 type 3 force = 0.00000000 -0.00009893 0.00003475 atom 5 type 3 force = 0.00000000 -0.00001086 0.00000809 Total force = 0.000172 Total SCF correction = 0.000025 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.22 -0.00000253 0.00000000 0.00000000 -0.37 0.00 0.00 0.00000000 -0.00000060 -0.00000032 0.00 -0.09 -0.05 0.00000000 -0.00000032 -0.00000136 0.00 -0.05 -0.20 number of scf cycles = 27 number of bfgs steps = 24 enthalpy old = -129.4557713582 Ry enthalpy new = -129.4557715244 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0003806088 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 304.36564 a.u.^3 ( 45.10233 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.050856963 0.000000000 0.000000000 0.000000000 1.059390819 -0.000156887 0.000000000 0.000236156 1.531140781 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001240685 -0.004184993 Ru 0.525428482 0.528531804 0.811098387 O 0.525428482 -0.001201661 0.469547553 O 0.000000000 0.528494982 0.460680158 O 0.525428482 0.528421996 -0.108502327 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 27.99812, renormalised to 28.00000 total cpu time spent up to now is 1782.9 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1791.3 secs total energy = -129.45577106 Ry Harris-Foulkes estimate = -129.45798134 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1797.1 secs total energy = -129.45577157 Ry Harris-Foulkes estimate = -129.45577182 Ry estimated scf accuracy < 0.00000131 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1802.4 secs total energy = -129.45577159 Ry Harris-Foulkes estimate = -129.45577163 Ry estimated scf accuracy < 0.00000028 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.90E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1805.8 secs total energy = -129.45577154 Ry Harris-Foulkes estimate = -129.45577160 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-10, avg # of iterations = 2.4 total cpu time spent up to now is 1810.4 secs total energy = -129.45577158 Ry Harris-Foulkes estimate = -129.45577157 Ry estimated scf accuracy < 9.6E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 1.5 total cpu time spent up to now is 1813.9 secs total energy = -129.45577157 Ry Harris-Foulkes estimate = -129.45577158 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1817.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.5075 ev ! total energy = -129.45577157 Ry Harris-Foulkes estimate = -129.45577157 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -25.32472973 Ry hartree contribution = 35.18960888 Ry xc contribution = -28.61043378 Ry ewald contribution = -110.70539924 Ry smearing contrib. (-TS) = -0.00481770 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00000314 0.00002030 atom 2 type 1 force = 0.00000000 0.00004442 -0.00001597 atom 3 type 3 force = 0.00000000 0.00000876 0.00000861 atom 4 type 3 force = 0.00000000 -0.00004360 -0.00001751 atom 5 type 3 force = 0.00000000 -0.00000643 0.00000458 Total force = 0.000071 Total SCF correction = 0.000014 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.03 0.00000067 0.00000000 0.00000000 0.10 0.00 0.00 0.00000000 -0.00000013 0.00000022 0.00 -0.02 0.03 0.00000000 0.00000022 0.00000001 0.00 0.03 0.00 Begin final coordinates new unit-cell volume = 304.36564 a.u.^3 ( 45.10233 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.050856963 0.000000000 0.000000000 0.000000000 1.059390819 -0.000156887 0.000000000 0.000236156 1.531140781 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001240685 -0.004184993 Ru 0.525428482 0.528531804 0.811098387 O 0.525428482 -0.001201661 0.469547553 O 0.000000000 0.528494982 0.460680158 O 0.525428482 0.528421996 -0.108502327 End final coordinates lsda relaxation : a final configuration with zero absolute magnetization has been found the program is checking if it is really the minimum energy structure by performing a new scf iteration without any "electronic" history Initial potential from superposition of free atoms starting charge 27.99305, renormalised to 28.00000 Starting wfc are 27 randomized atomic wfcs Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) total cpu time spent up to now is 1824.1 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 11.6 total cpu time spent up to now is 1840.8 secs total energy = -128.64180590 Ry Harris-Foulkes estimate = -129.64548671 Ry estimated scf accuracy < 2.36766914 Ry total magnetization = 4.00 Bohr mag/cell absolute magnetization = 4.17 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.46E-03, avg # of iterations = 2.3 total cpu time spent up to now is 1845.3 secs total energy = -129.19056985 Ry Harris-Foulkes estimate = -129.14098097 Ry estimated scf accuracy < 0.17185622 Ry total magnetization = 3.57 Bohr mag/cell absolute magnetization = 3.77 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 3.3 total cpu time spent up to now is 1851.2 secs total energy = -129.28611205 Ry Harris-Foulkes estimate = -129.21326012 Ry estimated scf accuracy < 0.05795004 Ry total magnetization = 3.29 Bohr mag/cell absolute magnetization = 3.48 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 2.4 total cpu time spent up to now is 1855.5 secs total energy = -129.35012809 Ry Harris-Foulkes estimate = -129.30901339 Ry estimated scf accuracy < 0.02459569 Ry total magnetization = 2.48 Bohr mag/cell absolute magnetization = 2.74 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.78E-05, avg # of iterations = 2.2 total cpu time spent up to now is 1859.4 secs total energy = -129.37826822 Ry Harris-Foulkes estimate = -129.35865597 Ry estimated scf accuracy < 0.02035956 Ry total magnetization = 2.02 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.27E-05, avg # of iterations = 1.4 negative rho (up, down): 0.611E-05 0.229E-05 total cpu time spent up to now is 1863.0 secs total energy = -129.40088985 Ry Harris-Foulkes estimate = -129.38085695 Ry estimated scf accuracy < 0.01777940 Ry total magnetization = 1.77 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.35E-05, avg # of iterations = 3.0 negative rho (up, down): 0.115E-04 0.511E-05 total cpu time spent up to now is 1869.2 secs total energy = -129.44456047 Ry Harris-Foulkes estimate = -129.44981250 Ry estimated scf accuracy < 0.02959819 Ry total magnetization = 0.74 Bohr mag/cell absolute magnetization = 0.88 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.35E-05, avg # of iterations = 1.5 negative rho (up, down): 0.796E-05 0.335E-05 total cpu time spent up to now is 1873.6 secs total energy = -129.45067126 Ry Harris-Foulkes estimate = -129.44855538 Ry estimated scf accuracy < 0.00195019 Ry total magnetization = 0.55 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-06, avg # of iterations = 2.8 negative rho (up, down): 0.843E-06 0.309E-06 total cpu time spent up to now is 1878.2 secs total energy = -129.45164851 Ry Harris-Foulkes estimate = -129.45170280 Ry estimated scf accuracy < 0.00118354 Ry total magnetization = 0.39 Bohr mag/cell absolute magnetization = 0.51 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 2.7 negative rho (up, down): 0.288E-06 0.149E-06 total cpu time spent up to now is 1883.8 secs total energy = -129.45544439 Ry Harris-Foulkes estimate = -129.45543037 Ry estimated scf accuracy < 0.00143965 Ry total magnetization = 0.09 Bohr mag/cell absolute magnetization = 0.15 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 1.2 total cpu time spent up to now is 1887.5 secs total energy = -129.45556480 Ry Harris-Foulkes estimate = -129.45567331 Ry estimated scf accuracy < 0.00081904 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1891.3 secs total energy = -129.45572730 Ry Harris-Foulkes estimate = -129.45575485 Ry estimated scf accuracy < 0.00008007 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 2.3 total cpu time spent up to now is 1895.5 secs total energy = -129.45576727 Ry Harris-Foulkes estimate = -129.45576583 Ry estimated scf accuracy < 0.00000946 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 2.4 total cpu time spent up to now is 1900.0 secs total energy = -129.45577061 Ry Harris-Foulkes estimate = -129.45577025 Ry estimated scf accuracy < 0.00000254 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.08E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1904.1 secs total energy = -129.45577119 Ry Harris-Foulkes estimate = -129.45577117 Ry estimated scf accuracy < 0.00000100 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1908.3 secs total energy = -129.45577149 Ry Harris-Foulkes estimate = -129.45577144 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.50E-10, avg # of iterations = 2.3 total cpu time spent up to now is 1912.8 secs total energy = -129.45577156 Ry Harris-Foulkes estimate = -129.45577156 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1917.9 secs total energy = -129.45577157 Ry Harris-Foulkes estimate = -129.45577157 Ry estimated scf accuracy < 4.6E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 1.8 total cpu time spent up to now is 1923.1 secs total energy = -129.45577157 Ry Harris-Foulkes estimate = -129.45577157 Ry estimated scf accuracy < 1.0E-09 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-12, avg # of iterations = 2.4 total cpu time spent up to now is 1927.7 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.5075 ev ! total energy = -129.45577157 Ry Harris-Foulkes estimate = -129.45577157 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -25.32464600 Ry hartree contribution = 35.18950593 Ry xc contribution = -28.61041454 Ry ewald contribution = -110.70539924 Ry smearing contrib. (-TS) = -0.00481772 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 20 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00000300 0.00002076 atom 2 type 1 force = 0.00000000 0.00004412 -0.00000584 atom 3 type 3 force = 0.00000000 0.00000907 0.00000563 atom 4 type 3 force = 0.00000000 -0.00004367 -0.00001997 atom 5 type 3 force = 0.00000000 -0.00000651 -0.00000058 Total force = 0.000070 Total SCF correction = 0.000017 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.00 0.00000053 0.00000000 0.00000000 0.08 0.00 0.00 0.00000000 -0.00000030 0.00000022 0.00 -0.04 0.03 0.00000000 0.00000022 -0.00000014 0.00 0.03 -0.02 bfgs converged in 28 scf cycles and 25 bfgs steps (criteria: energy < 0.10E-04, force < 0.10E-03, cell < 0.50E+00) End of BFGS Geometry Optimization Final enthalpy = -129.4557715721 Ry Begin final coordinates new unit-cell volume = 304.36564 a.u.^3 ( 45.10233 Ang^3 ) CELL_PARAMETERS (alat= 5.63110413) 1.050856963 0.000000000 0.000000000 0.000000000 1.059390819 -0.000156887 0.000000000 0.000236156 1.531140781 ATOMIC_POSITIONS (alat) Sr 0.000000000 -0.001240685 -0.004184993 Ru 0.525428482 0.528531804 0.811098387 O 0.525428482 -0.001201661 0.469547553 O 0.000000000 0.528494982 0.460680158 O 0.525428482 0.528421996 -0.108502327 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 55 17 1449 1449 251 Max 56 56 18 1456 1456 256 Sum 557 557 177 14531 14531 2541 bravais-lattice index = 8 lattice parameter (alat) = 5.6311 a.u. unit-cell volume = 304.3656 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 5.631104 celldm(2)= 1.004000 celldm(3)= 1.410000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.050857 0.000000 0.000000 ) a(2) = ( 0.000000 1.059391 -0.000157 ) a(3) = ( 0.000000 0.000236 1.531141 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.951604 -0.000000 0.000000 ) b(2) = ( 0.000000 0.943939 -0.000146 ) b(3) = ( -0.000000 0.000097 0.653108 ) PseudoPot. # 1 for Ru read from file: ./Ru.pz-hgh.UPF MD5 check sum: ad79806b5b426444044fb74528d9fe84 Pseudo is Norm-conserving, Zval = 8.0 Generated in analytical, separable form Using radial grid of 1233 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for Sr read from file: ./Sr.pz-hgh.UPF MD5 check sum: 401da133d2a402551b2c7fc9da7a675f Pseudo is Norm-conserving, Zval = 2.0 Generated in analytical, separable form Using radial grid of 1221 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 3 for O read from file: ./O.pz-mt.UPF MD5 check sum: 6c85872a654a48428798af567c59afb1 Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 921 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Ru 8.00 101.07000 Ru( 1.00) Sr 2.00 87.62000 Sr( 1.00) O 6.00 15.99900 O ( 1.00) Starting magnetic structure atomic species magnetization Ru 1.000 Sr 0.000 O 0.000 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 -0.0012407 -0.0041850 ) 2 Ru tau( 2) = ( 0.5254285 0.5285318 0.8110984 ) 3 O tau( 3) = ( 0.5254285 -0.0012017 0.4695476 ) 4 O tau( 4) = ( 0.0000000 0.5284950 0.4606802 ) 5 O tau( 5) = ( 0.5254285 0.5284220 -0.1085023 ) number of k points= 340 gaussian smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 14531 G-vectors FFT dimensions: ( 27, 27, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 192, 18) NL pseudopotentials 0.10 Mb ( 192, 35) Each V/rho on FFT grid 0.09 Mb ( 2916, 2) Each G-vector array 0.01 Mb ( 1456) G-vector shells 0.01 Mb ( 1278) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 192, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 35, 18) Arrays for rho mixing 0.36 Mb ( 2916, 8) Initial potential from superposition of free atoms starting charge 27.99305, renormalised to 28.00000 Starting wfc are 27 randomized atomic wfcs Writing output data file pwscf.save total cpu time spent up to now is 1934.2 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 14.2 total cpu time spent up to now is 1956.8 secs total energy = -128.81232659 Ry Harris-Foulkes estimate = -129.89961674 Ry estimated scf accuracy < 2.54468862 Ry total magnetization = 4.00 Bohr mag/cell absolute magnetization = 4.16 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.09E-03, avg # of iterations = 2.3 total cpu time spent up to now is 1962.2 secs total energy = -129.39504464 Ry Harris-Foulkes estimate = -129.34594955 Ry estimated scf accuracy < 0.17223406 Ry total magnetization = 3.58 Bohr mag/cell absolute magnetization = 3.78 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 3.4 total cpu time spent up to now is 1968.3 secs total energy = -129.48989759 Ry Harris-Foulkes estimate = -129.41908241 Ry estimated scf accuracy < 0.05615969 Ry total magnetization = 3.31 Bohr mag/cell absolute magnetization = 3.50 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.3 total cpu time spent up to now is 1975.1 secs total energy = -129.55323698 Ry Harris-Foulkes estimate = -129.51050030 Ry estimated scf accuracy < 0.02524302 Ry total magnetization = 2.53 Bohr mag/cell absolute magnetization = 2.79 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.02E-05, avg # of iterations = 2.3 total cpu time spent up to now is 1980.4 secs total energy = -129.58095518 Ry Harris-Foulkes estimate = -129.56275267 Ry estimated scf accuracy < 0.02012646 Ry total magnetization = 2.04 Bohr mag/cell absolute magnetization = 2.30 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.19E-05, avg # of iterations = 1.3 negative rho (up, down): 0.360E-05 0.153E-05 total cpu time spent up to now is 1984.8 secs total energy = -129.60675918 Ry Harris-Foulkes estimate = -129.58316724 Ry estimated scf accuracy < 0.01810472 Ry total magnetization = 1.82 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.47E-05, avg # of iterations = 2.9 negative rho (up, down): 0.151E-04 0.516E-05 total cpu time spent up to now is 1991.9 secs total energy = -129.64873902 Ry Harris-Foulkes estimate = -129.65181375 Ry estimated scf accuracy < 0.02862696 Ry total magnetization = 0.85 Bohr mag/cell absolute magnetization = 1.00 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.47E-05, avg # of iterations = 1.6 negative rho (up, down): 0.112E-04 0.424E-05 total cpu time spent up to now is 1996.5 secs total energy = -129.65544119 Ry Harris-Foulkes estimate = -129.65377017 Ry estimated scf accuracy < 0.00233942 Ry total magnetization = 0.55 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.36E-06, avg # of iterations = 2.5 negative rho (up, down): 0.133E-05 0.310E-06 total cpu time spent up to now is 2002.1 secs total energy = -129.65646364 Ry Harris-Foulkes estimate = -129.65624363 Ry estimated scf accuracy < 0.00110593 Ry total magnetization = 0.41 Bohr mag/cell absolute magnetization = 0.53 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.95E-06, avg # of iterations = 3.1 negative rho (up, down): 0.340E-06 0.137E-06 total cpu time spent up to now is 2009.1 secs total energy = -129.66018891 Ry Harris-Foulkes estimate = -129.66006489 Ry estimated scf accuracy < 0.00087049 Ry total magnetization = 0.11 Bohr mag/cell absolute magnetization = 0.17 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.4 negative rho (up, down): 0.267E-07 0.747E-08 total cpu time spent up to now is 2014.0 secs total energy = -129.66033146 Ry Harris-Foulkes estimate = -129.66043567 Ry estimated scf accuracy < 0.00082803 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 2.1 total cpu time spent up to now is 2019.0 secs total energy = -129.66052484 Ry Harris-Foulkes estimate = -129.66055615 Ry estimated scf accuracy < 0.00010266 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 1.9 total cpu time spent up to now is 2024.0 secs total energy = -129.66055609 Ry Harris-Foulkes estimate = -129.66055332 Ry estimated scf accuracy < 0.00000821 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 2.8 total cpu time spent up to now is 2033.2 secs total energy = -129.66056047 Ry Harris-Foulkes estimate = -129.66056024 Ry estimated scf accuracy < 0.00000229 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.17E-09, avg # of iterations = 1.6 total cpu time spent up to now is 2038.3 secs total energy = -129.66056124 Ry Harris-Foulkes estimate = -129.66056095 Ry estimated scf accuracy < 0.00000048 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.2 total cpu time spent up to now is 2043.8 secs total energy = -129.66056150 Ry Harris-Foulkes estimate = -129.66056135 Ry estimated scf accuracy < 0.00000023 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.37E-10, avg # of iterations = 2.1 total cpu time spent up to now is 2049.9 secs total energy = -129.66056159 Ry Harris-Foulkes estimate = -129.66056157 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-11, avg # of iterations = 2.7 total cpu time spent up to now is 2055.8 secs total energy = -129.66056160 Ry Harris-Foulkes estimate = -129.66056159 Ry estimated scf accuracy < 6.2E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 2.3 total cpu time spent up to now is 2061.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.4630 ev ! total energy = -129.66056160 Ry Harris-Foulkes estimate = -129.66056160 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -25.71104364 Ry hartree contribution = 35.41306132 Ry xc contribution = -28.65227943 Ry ewald contribution = -110.70539905 Ry smearing contrib. (-TS) = -0.00490080 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 19 iterations Forces acting on atoms (Ry/au): atom 1 type 2 force = 0.00000000 -0.00001040 0.00248785 atom 2 type 1 force = 0.00000000 0.00005315 -0.00376835 atom 3 type 3 force = 0.00000000 -0.00000522 0.00241881 atom 4 type 3 force = 0.00000000 -0.00003173 0.00241627 atom 5 type 3 force = 0.00000000 -0.00000580 -0.00355458 Total force = 0.006687 Total SCF correction = 0.000009 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 326.74 0.00198201 0.00000000 0.00000000 291.56 0.00 0.00 0.00000000 0.00207793 0.00000033 0.00 305.67 0.05 0.00000000 0.00000033 0.00260345 0.00 0.05 382.98 Writing output data file pwscf.save init_run : 4.86s CPU 4.94s WALL ( 2 calls) electrons : 1754.48s CPU 1918.44s WALL ( 30 calls) update_pot : 7.15s CPU 8.22s WALL ( 28 calls) forces : 13.81s CPU 13.90s WALL ( 30 calls) stress : 33.82s CPU 35.16s WALL ( 30 calls) Called by init_run: wfcinit : 6.26s CPU 7.28s WALL ( 3 calls) potinit : 0.28s CPU 0.30s WALL ( 3 calls) Called by electrons: c_bands : 1605.74s CPU 1646.28s WALL ( 339 calls) sum_band : 146.36s CPU 149.29s WALL ( 339 calls) v_of_rho : 0.56s CPU 0.55s WALL ( 364 calls) mix_rho : 0.20s CPU 0.21s WALL ( 339 calls) Called by c_bands: init_us_2 : 25.83s CPU 25.95s WALL ( 251940 calls) cegterg : 1569.71s CPU 1590.53s WALL ( 115260 calls) Called by *egterg: h_psi : 925.05s CPU 934.68s WALL ( 435654 calls) g_psi : 3.42s CPU 3.52s WALL ( 319374 calls) cdiaghg : 369.79s CPU 370.33s WALL ( 423414 calls) Called by h_psi: add_vuspsi : 61.84s CPU 61.07s WALL ( 435654 calls) General routines calbec : 86.21s CPU 87.18s WALL ( 456054 calls) fft : 0.43s CPU 0.41s WALL ( 2660 calls) fftw : 852.44s CPU 860.86s WALL (13544510 calls) davcio : 1.13s CPU 23.03s WALL ( 367200 calls) Parallel routines fft_scatter : 373.22s CPU 375.09s WALL (13547170 calls) PWSCF : 30m27.79s CPU 34m25.04s WALL This run was terminated on: 16:31:49 17Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=