Program PWSCF v.5.0.2 (svn rev. 9392) starts on 26Apr2014 at 20:14:13 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 1 processors 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 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored file Ba.pz-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1649 1101 333 50733 27633 4553 bravais-lattice index = 0 lattice parameter (alat) = 7.6099 a.u. unit-cell volume = 440.6937 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation = LDA ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.609900 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ba read from file: /Users/zarahbaiyee/espresso-5.0.2/pseudo/Ba.pz-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3cdc33781414e1f5bd1a1a50fcbd80e9 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9392 Using radial grid of 1251 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /Users/zarahbaiyee/espresso-5.0.2/pseudo/Fe.pz-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: b196d05cc930832760ca36677061ef5b Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9392 Using radial grid of 1191 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /Users/zarahbaiyee/espresso-5.0.2/pseudo/O.pz-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1c5d30e5c24429becd053fec5ac36db2 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9392 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32000 Ba( 1.00) Fe 16.00 55.84000 Fe( 1.00) O 6.00 15.99000 O( 1.00) Starting magnetic structure atomic species magnetization Ba 0.000 Fe -0.300 O 0.000 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe 2 5.0000 0.0000 0.0000 0.0000 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Fe tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 70 Fermi-Dirac smearing, width (Ry)= 0.1000 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 36) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 37) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 39) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 40) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 41) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 42) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 43) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 44) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 46) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 47) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 48) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 49) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 50) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 51) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 52) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 53) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 54) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 55) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 56) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 57) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 58) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 59) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 60) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 61) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 62) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 63) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 64) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 65) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 66) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 67) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 68) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 69) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 70) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 50733 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 27633 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.13 Mb ( 3483, 40) Atomic wavefunctions 1.43 Mb ( 3483, 27) NL pseudopotentials 3.24 Mb ( 3483, 61) Each V/rho on FFT grid 2.78 Mb ( 91125, 2) Each G-vector array 0.39 Mb ( 50733) G-vector shells 0.00 Mb ( 442) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.04 Mb ( 61, 40) Arrays for rho mixing 11.12 Mb ( 91125, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 43.98519, renormalised to 44.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 2) = 5.00000000 alpha( 2) = 0.00000000 atom 2 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 spin 1 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -4.000000 N of occupied +U levels = 6.0000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 27 randomized atomic wfcs total cpu time spent up to now is 16.5 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 4.2 --- enter write_ns --- LDA+U parameters: U( 2) = 5.00000000 alpha( 2) = 0.00000000 atom 2 Tr[ns(na)] (up, down, total) = 0.84297 4.65365 5.49663 spin 1 eigenvalues: 0.140 0.140 0.140 0.212 0.212 eigenvectors: 0.000 0.000 0.000 0.067 0.933 0.118 0.102 0.781 0.000 0.000 0.401 0.379 0.219 0.000 0.000 0.000 0.000 0.000 0.933 0.067 0.481 0.519 0.000 0.000 0.000 occupations: 0.212 -0.000 -0.000 -0.000 0.000 -0.000 0.140 -0.000 0.000 0.000 -0.000 -0.000 0.140 0.000 0.000 -0.000 0.000 0.000 0.212 -0.000 0.000 0.000 0.000 -0.000 0.140 spin 2 eigenvalues: 0.889 0.889 0.958 0.958 0.958 eigenvectors: 0.194 0.806 0.000 0.000 0.000 0.000 0.000 0.104 0.068 0.828 0.000 0.000 0.389 0.442 0.169 0.806 0.194 0.000 0.000 0.000 0.000 0.000 0.507 0.491 0.003 occupations: 0.889 -0.000 -0.000 -0.000 0.000 -0.000 0.958 -0.000 0.000 0.000 -0.000 -0.000 0.958 0.000 0.000 -0.000 0.000 0.000 0.889 -0.000 0.000 0.000 0.000 -0.000 0.958 atomic mag. moment = -3.810681 N of occupied +U levels = 5.4966288 --- exit write_ns --- total cpu time spent up to now is 104.7 secs total energy = -407.77613185 Ry Harris-Foulkes estimate = -408.39717796 Ry estimated scf accuracy < 2.00961841 Ry total magnetization = -4.00 Bohr mag/cell absolute magnetization = 4.08 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 4.57E-03, avg # of iterations = 3.7 total cpu time spent up to now is 172.5 secs total energy = -408.16642386 Ry Harris-Foulkes estimate = -408.25025236 Ry estimated scf accuracy < 0.30635497 Ry total magnetization = -3.27 Bohr mag/cell absolute magnetization = 3.30 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 6.96E-04, avg # of iterations = 4.3 total cpu time spent up to now is 251.1 secs total energy = -408.17455937 Ry Harris-Foulkes estimate = -408.26896054 Ry estimated scf accuracy < 0.08833972 Ry total magnetization = -3.46 Bohr mag/cell absolute magnetization = 3.53 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 4.6 total cpu time spent up to now is 329.1 secs total energy = -407.46457024 Ry Harris-Foulkes estimate = -408.19666826 Ry estimated scf accuracy < 0.17536492 Ry total magnetization = -3.31 Bohr mag/cell absolute magnetization = 3.39 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.3 total cpu time spent up to now is 387.9 secs total energy = -407.47619943 Ry Harris-Foulkes estimate = -407.52097895 Ry estimated scf accuracy < 1.08309781 Ry total magnetization = -2.74 Bohr mag/cell absolute magnetization = 2.79 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.1 total cpu time spent up to now is 450.5 secs total energy = -407.53869699 Ry Harris-Foulkes estimate = -407.48022094 Ry estimated scf accuracy < 0.95826954 Ry total magnetization = -2.61 Bohr mag/cell absolute magnetization = 2.67 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.1 total cpu time spent up to now is 525.5 secs total energy = -407.53201372 Ry Harris-Foulkes estimate = -407.56102432 Ry estimated scf accuracy < 1.44388187 Ry total magnetization = -2.53 Bohr mag/cell absolute magnetization = 2.60 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 598.6 secs total energy = -407.57980416 Ry Harris-Foulkes estimate = -407.53916153 Ry estimated scf accuracy < 1.12765140 Ry total magnetization = -2.31 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 667.2 secs total energy = -407.59456518 Ry Harris-Foulkes estimate = -407.59353458 Ry estimated scf accuracy < 1.66810678 Ry total magnetization = -2.42 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 736.8 secs total energy = -407.62064728 Ry Harris-Foulkes estimate = -407.59486565 Ry estimated scf accuracy < 1.68307635 Ry total magnetization = -2.43 Bohr mag/cell absolute magnetization = 2.49 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 803.8 secs total energy = -407.64298586 Ry Harris-Foulkes estimate = -407.62462094 Ry estimated scf accuracy < 2.03081970 Ry total magnetization = -2.56 Bohr mag/cell absolute magnetization = 2.64 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 872.0 secs total energy = -407.65241318 Ry Harris-Foulkes estimate = -407.64372754 Ry estimated scf accuracy < 2.17734388 Ry total magnetization = -2.55 Bohr mag/cell absolute magnetization = 2.62 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 939.8 secs total energy = -407.33263236 Ry Harris-Foulkes estimate = -407.65287137 Ry estimated scf accuracy < 2.28385399 Ry total magnetization = -2.58 Bohr mag/cell absolute magnetization = 2.65 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.4 total cpu time spent up to now is 1016.1 secs total energy = -407.54960388 Ry Harris-Foulkes estimate = -407.54376109 Ry estimated scf accuracy < 0.79176933 Ry total magnetization = -1.12 Bohr mag/cell absolute magnetization = 1.16 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1085.5 secs total energy = -407.55309680 Ry Harris-Foulkes estimate = -407.55404640 Ry estimated scf accuracy < 0.81102505 Ry total magnetization = -0.92 Bohr mag/cell absolute magnetization = 0.96 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1153.9 secs total energy = -407.55380770 Ry Harris-Foulkes estimate = -407.55455598 Ry estimated scf accuracy < 0.79069394 Ry total magnetization = -0.82 Bohr mag/cell absolute magnetization = 0.84 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1227.7 secs total energy = -407.55408750 Ry Harris-Foulkes estimate = -407.55501720 Ry estimated scf accuracy < 0.81886008 Ry total magnetization = -0.93 Bohr mag/cell absolute magnetization = 0.96 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1304.9 secs total energy = -407.54430317 Ry Harris-Foulkes estimate = -407.55471292 Ry estimated scf accuracy < 0.83006472 Ry total magnetization = -1.03 Bohr mag/cell absolute magnetization = 1.05 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1377.3 secs total energy = -407.54358424 Ry Harris-Foulkes estimate = -407.54966129 Ry estimated scf accuracy < 0.90766639 Ry total magnetization = -0.92 Bohr mag/cell absolute magnetization = 0.93 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1434.1 secs total energy = -407.54945546 Ry Harris-Foulkes estimate = -407.55124203 Ry estimated scf accuracy < 0.82885292 Ry total magnetization = -0.52 Bohr mag/cell absolute magnetization = 0.56 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1484.6 secs total energy = -407.54867464 Ry Harris-Foulkes estimate = -407.55051770 Ry estimated scf accuracy < 0.80051227 Ry total magnetization = -0.57 Bohr mag/cell absolute magnetization = 0.60 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1550.0 secs total energy = -407.54779709 Ry Harris-Foulkes estimate = -407.55117788 Ry estimated scf accuracy < 0.78236792 Ry total magnetization = -0.29 Bohr mag/cell absolute magnetization = 0.32 Bohr mag/cell iteration # 23 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1618.3 secs total energy = -407.55015221 Ry Harris-Foulkes estimate = -407.54991142 Ry estimated scf accuracy < 0.73848468 Ry total magnetization = -0.17 Bohr mag/cell absolute magnetization = 0.19 Bohr mag/cell iteration # 24 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1686.6 secs total energy = -407.54998049 Ry Harris-Foulkes estimate = -407.55077089 Ry estimated scf accuracy < 0.74630855 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 0.14 Bohr mag/cell iteration # 25 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1754.8 secs total energy = -407.55003702 Ry Harris-Foulkes estimate = -407.55042827 Ry estimated scf accuracy < 0.74155186 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 26 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1823.4 secs total energy = -407.55013505 Ry Harris-Foulkes estimate = -407.55019811 Ry estimated scf accuracy < 0.74080132 Ry total magnetization = -0.09 Bohr mag/cell absolute magnetization = 0.11 Bohr mag/cell iteration # 27 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1894.2 secs total energy = -407.55015529 Ry Harris-Foulkes estimate = -407.55018369 Ry estimated scf accuracy < 0.73996195 Ry total magnetization = -0.10 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 28 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1973.9 secs total energy = -407.55046097 Ry Harris-Foulkes estimate = -407.55018543 Ry estimated scf accuracy < 0.74073831 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 0.14 Bohr mag/cell iteration # 29 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2050.0 secs total energy = -407.55005003 Ry Harris-Foulkes estimate = -407.55056350 Ry estimated scf accuracy < 0.74186849 Ry total magnetization = -0.12 Bohr mag/cell absolute magnetization = 0.13 Bohr mag/cell iteration # 30 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2121.9 secs total energy = -407.55028473 Ry Harris-Foulkes estimate = -407.55014757 Ry estimated scf accuracy < 0.74004574 Ry total magnetization = -0.07 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 31 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2193.9 secs total energy = -407.54974928 Ry Harris-Foulkes estimate = -407.55034950 Ry estimated scf accuracy < 0.74046598 Ry total magnetization = -0.04 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 32 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2266.0 secs total energy = -407.55010585 Ry Harris-Foulkes estimate = -407.55011486 Ry estimated scf accuracy < 0.73849449 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 33 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2338.2 secs total energy = -407.55012906 Ry Harris-Foulkes estimate = -407.55020907 Ry estimated scf accuracy < 0.73860845 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 34 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2409.7 secs total energy = -407.55017096 Ry Harris-Foulkes estimate = -407.55025139 Ry estimated scf accuracy < 0.74108475 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 35 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2481.3 secs total energy = -407.55023616 Ry Harris-Foulkes estimate = -407.55019449 Ry estimated scf accuracy < 0.74040258 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 36 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2552.5 secs total energy = -407.55030084 Ry Harris-Foulkes estimate = -407.55029019 Ry estimated scf accuracy < 0.73939766 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 37 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2624.1 secs total energy = -407.55024070 Ry Harris-Foulkes estimate = -407.55030904 Ry estimated scf accuracy < 0.73937936 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 38 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2691.2 secs total energy = -407.55025347 Ry Harris-Foulkes estimate = -407.55025311 Ry estimated scf accuracy < 0.73970506 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 39 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2758.5 secs total energy = -407.55026292 Ry Harris-Foulkes estimate = -407.55025648 Ry estimated scf accuracy < 0.74025995 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 40 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2819.6 secs total energy = -407.55025502 Ry Harris-Foulkes estimate = -407.55026424 Ry estimated scf accuracy < 0.74029929 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 41 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2875.3 secs total energy = -407.55027519 Ry Harris-Foulkes estimate = -407.55027687 Ry estimated scf accuracy < 0.73973577 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 42 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2935.8 secs total energy = -407.55018116 Ry Harris-Foulkes estimate = -407.55027647 Ry estimated scf accuracy < 0.73978750 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 43 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2992.7 secs total energy = -407.55022438 Ry Harris-Foulkes estimate = -407.55022435 Ry estimated scf accuracy < 0.73906572 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 44 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3055.3 secs total energy = -407.55022083 Ry Harris-Foulkes estimate = -407.55024222 Ry estimated scf accuracy < 0.73919521 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 45 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3114.0 secs total energy = -407.55022518 Ry Harris-Foulkes estimate = -407.55023042 Ry estimated scf accuracy < 0.73961899 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 46 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3169.0 secs total energy = -407.55022425 Ry Harris-Foulkes estimate = -407.55022692 Ry estimated scf accuracy < 0.73988473 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 47 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3226.6 secs total energy = -407.55023026 Ry Harris-Foulkes estimate = -407.55023004 Ry estimated scf accuracy < 0.73971091 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 48 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3283.9 secs total energy = -407.55022923 Ry Harris-Foulkes estimate = -407.55023077 Ry estimated scf accuracy < 0.73971479 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 49 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3340.5 secs total energy = -407.55022969 Ry Harris-Foulkes estimate = -407.55022976 Ry estimated scf accuracy < 0.73970457 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 50 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3397.4 secs total energy = -407.55022924 Ry Harris-Foulkes estimate = -407.55023005 Ry estimated scf accuracy < 0.73965201 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 51 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3454.1 secs total energy = -407.55022926 Ry Harris-Foulkes estimate = -407.55023002 Ry estimated scf accuracy < 0.73953796 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 52 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3516.7 secs total energy = -407.55022957 Ry Harris-Foulkes estimate = -407.55022992 Ry estimated scf accuracy < 0.73962310 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 53 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3577.3 secs total energy = -407.55022976 Ry Harris-Foulkes estimate = -407.55022998 Ry estimated scf accuracy < 0.73976921 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 54 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3630.8 secs total energy = -407.55022984 Ry Harris-Foulkes estimate = -407.55022988 Ry estimated scf accuracy < 0.73968598 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 55 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3691.1 secs total energy = -407.55022992 Ry Harris-Foulkes estimate = -407.55022992 Ry estimated scf accuracy < 0.73970318 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 56 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3750.4 secs total energy = -407.55023004 Ry Harris-Foulkes estimate = -407.55023011 Ry estimated scf accuracy < 0.73972028 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 57 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3815.6 secs total energy = -407.55023014 Ry Harris-Foulkes estimate = -407.55023013 Ry estimated scf accuracy < 0.73968852 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 58 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3880.9 secs total energy = -407.55023016 Ry Harris-Foulkes estimate = -407.55023020 Ry estimated scf accuracy < 0.73968213 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 59 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3935.9 secs total energy = -407.55023025 Ry Harris-Foulkes estimate = -407.55023019 Ry estimated scf accuracy < 0.73968271 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 60 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 3986.2 secs total energy = -407.55023050 Ry Harris-Foulkes estimate = -407.55023029 Ry estimated scf accuracy < 0.73967682 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 61 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4035.6 secs total energy = -407.55023047 Ry Harris-Foulkes estimate = -407.55023054 Ry estimated scf accuracy < 0.73967350 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 62 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4084.5 secs total energy = -407.55023055 Ry Harris-Foulkes estimate = -407.55023049 Ry estimated scf accuracy < 0.73967674 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 63 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4136.6 secs total energy = -407.55023043 Ry Harris-Foulkes estimate = -407.55023057 Ry estimated scf accuracy < 0.73967328 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 64 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4185.8 secs total energy = -407.55023055 Ry Harris-Foulkes estimate = -407.55023044 Ry estimated scf accuracy < 0.73967297 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 65 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4240.5 secs total energy = -407.55022997 Ry Harris-Foulkes estimate = -407.55023057 Ry estimated scf accuracy < 0.73967184 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 66 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4293.0 secs total energy = -407.55022998 Ry Harris-Foulkes estimate = -407.55023009 Ry estimated scf accuracy < 0.73965684 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 67 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4361.7 secs total energy = -407.55023001 Ry Harris-Foulkes estimate = -407.55023002 Ry estimated scf accuracy < 0.73966477 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 68 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4422.1 secs total energy = -407.55022999 Ry Harris-Foulkes estimate = -407.55023003 Ry estimated scf accuracy < 0.73966767 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 69 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4487.8 secs total energy = -407.55023001 Ry Harris-Foulkes estimate = -407.55023002 Ry estimated scf accuracy < 0.73967035 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 70 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4561.3 secs total energy = -407.55023001 Ry Harris-Foulkes estimate = -407.55023004 Ry estimated scf accuracy < 0.73966770 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 71 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4624.3 secs total energy = -407.55023006 Ry Harris-Foulkes estimate = -407.55023006 Ry estimated scf accuracy < 0.73967654 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 72 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4693.4 secs total energy = -407.55023007 Ry Harris-Foulkes estimate = -407.55023008 Ry estimated scf accuracy < 0.73967980 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 73 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4758.9 secs total energy = -407.55023009 Ry Harris-Foulkes estimate = -407.55023011 Ry estimated scf accuracy < 0.73968230 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 74 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4814.9 secs total energy = -407.55023008 Ry Harris-Foulkes estimate = -407.55023010 Ry estimated scf accuracy < 0.73968274 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 75 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4870.8 secs total energy = -407.55023008 Ry Harris-Foulkes estimate = -407.55023009 Ry estimated scf accuracy < 0.73968307 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 76 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4938.3 secs total energy = -407.55023009 Ry Harris-Foulkes estimate = -407.55023009 Ry estimated scf accuracy < 0.73968321 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 77 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4997.3 secs total energy = -407.55023009 Ry Harris-Foulkes estimate = -407.55023009 Ry estimated scf accuracy < 0.73967911 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 78 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5050.2 secs total energy = -407.55023010 Ry Harris-Foulkes estimate = -407.55023010 Ry estimated scf accuracy < 0.73968023 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 79 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5105.6 secs total energy = -407.55023011 Ry Harris-Foulkes estimate = -407.55023011 Ry estimated scf accuracy < 0.73968299 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 80 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5167.5 secs total energy = -407.55023010 Ry Harris-Foulkes estimate = -407.55023011 Ry estimated scf accuracy < 0.73968308 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 81 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5229.3 secs total energy = -407.55023011 Ry Harris-Foulkes estimate = -407.55023011 Ry estimated scf accuracy < 0.73967992 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 82 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5290.7 secs total energy = -407.55023011 Ry Harris-Foulkes estimate = -407.55023011 Ry estimated scf accuracy < 0.73968235 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 83 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5351.9 secs total energy = -407.55023011 Ry Harris-Foulkes estimate = -407.55023011 Ry estimated scf accuracy < 0.73968131 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 84 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5413.4 secs total energy = -407.55023011 Ry Harris-Foulkes estimate = -407.55023011 Ry estimated scf accuracy < 0.73967988 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 85 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5474.4 secs total energy = -407.55023011 Ry Harris-Foulkes estimate = -407.55023011 Ry estimated scf accuracy < 0.73967964 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 86 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5535.4 secs total energy = -407.55023011 Ry Harris-Foulkes estimate = -407.55023011 Ry estimated scf accuracy < 0.73968022 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 87 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5596.7 secs total energy = -407.55023012 Ry Harris-Foulkes estimate = -407.55023012 Ry estimated scf accuracy < 0.73968045 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 88 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5658.1 secs total energy = -407.55023012 Ry Harris-Foulkes estimate = -407.55023012 Ry estimated scf accuracy < 0.73968003 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 89 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5719.2 secs total energy = -407.55023012 Ry Harris-Foulkes estimate = -407.55023012 Ry estimated scf accuracy < 0.73968030 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 90 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5780.4 secs total energy = -407.55023012 Ry Harris-Foulkes estimate = -407.55023012 Ry estimated scf accuracy < 0.73968043 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 91 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5841.6 secs total energy = -407.55023012 Ry Harris-Foulkes estimate = -407.55023012 Ry estimated scf accuracy < 0.73968040 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 92 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5902.9 secs total energy = -407.55023012 Ry Harris-Foulkes estimate = -407.55023012 Ry estimated scf accuracy < 0.73968052 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 93 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5963.9 secs total energy = -407.55023012 Ry Harris-Foulkes estimate = -407.55023012 Ry estimated scf accuracy < 0.73968065 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 94 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 6025.0 secs total energy = -407.55023013 Ry Harris-Foulkes estimate = -407.55023013 Ry estimated scf accuracy < 0.73968115 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 95 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 6086.0 secs total energy = -407.55023013 Ry Harris-Foulkes estimate = -407.55023013 Ry estimated scf accuracy < 0.73968014 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 96 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 6147.6 secs total energy = -407.55023013 Ry Harris-Foulkes estimate = -407.55023013 Ry estimated scf accuracy < 0.73968021 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 97 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 6208.8 secs total energy = -407.55023013 Ry Harris-Foulkes estimate = -407.55023013 Ry estimated scf accuracy < 0.73968053 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 98 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 6270.1 secs total energy = -407.55023013 Ry Harris-Foulkes estimate = -407.55023013 Ry estimated scf accuracy < 0.73968050 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 99 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 6331.2 secs total energy = -407.55023013 Ry Harris-Foulkes estimate = -407.55023013 Ry estimated scf accuracy < 0.73968063 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration #100 ecut= 60.00 Ry beta=0.20 CG style diagonalization ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 6392.3 secs total energy = -407.55023013 Ry Harris-Foulkes estimate = -407.55023013 Ry estimated scf accuracy < 0.73968059 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file BaFeO3_scf_pbe_US_BaNC_R1_TestLDA.save init_run : 16.85s CPU 15.89s WALL ( 1 calls) electrons : 6988.58s CPU 6375.77s WALL ( 1 calls) Called by init_run: wfcinit : 14.75s CPU 13.77s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 6277.36s CPU 5680.36s WALL ( 100 calls) sum_band : 654.96s CPU 635.01s WALL ( 100 calls) v_of_rho : 3.35s CPU 3.43s WALL ( 101 calls) newd : 46.93s CPU 49.16s WALL ( 101 calls) mix_rho : 3.87s CPU 5.23s WALL ( 100 calls) Called by c_bands: init_us_2 : 44.14s CPU 45.04s WALL ( 14140 calls) ccgdiagg : 4938.14s CPU 4460.98s WALL ( 7000 calls) wfcrot : 1328.31s CPU 1188.05s WALL ( 7000 calls) Called by *cgdiagg: h_psi : 4382.79s CPU 4150.36s WALL ( 585871 calls) s_psi : 1038.38s CPU 694.01s WALL ( 1164812 calls) cdiaghg : 6.74s CPU 6.70s WALL ( 7000 calls) Called by h_psi: add_vuspsi : 692.19s CPU 429.31s WALL ( 585871 calls) vhpsi : 215.30s CPU 206.86s WALL ( 585871 calls) General routines calbec : 1120.43s CPU 1055.49s WALL ( 1764683 calls) fft : 5.59s CPU 5.79s WALL ( 1711 calls) ffts : 0.78s CPU 0.80s WALL ( 402 calls) fftw : 3063.46s CPU 3120.51s WALL ( 1997742 calls) interpolate : 2.39s CPU 2.59s WALL ( 402 calls) davcio : 0.39s CPU 30.72s WALL ( 44206 calls) Parallel routines fft_scatter : 185.33s CPU 190.50s WALL ( 1999855 calls) Hubbard U routines new_ns : 30.76s CPU 24.72s WALL ( 100 calls) vhpsi : 215.30s CPU 206.86s WALL ( 585871 calls) PWSCF : 1h56m CPU 1h46m WALL This run was terminated on: 22: 0:46 26Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=