Program PWSCF v.5.0.2 (svn rev. 9392) starts on 30Oct2014 at 12:20:25 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 Serial version 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1485 997 293 61821 33671 5403 Title: Lanthanum iron trioxide bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 1515.4478 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 180.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 1.889726 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) = ( 5.422747 0.000197 0.000006 ) a(2) = ( 0.000111 5.406209 0.000077 ) a(3) = ( 0.000006 -0.000078 7.660062 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.184408 -0.000004 -0.000000 ) b(2) = ( -0.000007 0.184972 0.000002 ) b(3) = ( -0.000000 -0.000002 0.130547 ) PseudoPot. # 1 for La read from file: /home/mmc6/Isaac/Database/pseudo/La.pbe-nsp-van.UPF MD5 check sum: b2f11743f52dde65f77d1302becd7929 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 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 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for Fe read from file: /home/mmc6/Isaac/Database/pseudo/Fe.pbe-sp-van.UPF MD5 check sum: 077d28d745de5d3d6a1b066eb4f7e31e Pseudo is Ultrasoft, Zval = 16.0 Generated by new atomic code, or converted to UPF format Using radial grid of 601 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 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for O read from file: /home/mmc6/Isaac/Database/pseudo/O.pbe-van_ak.UPF MD5 check sum: 78c19812648e8988a0fe644b0f25305e Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential La 11.00 138.90547 La( 1.00) Fe 16.00 55.84500 Fe( 1.00) O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization La 0.000 Fe 0.500 O 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 La tau( 1) = ( 5.6209734 0.0785162 1.9850250 ) 2 La tau( 2) = ( 2.8076734 2.7256338 5.9550750 ) 3 La tau( 3) = ( 0.0056266 5.5297838 5.9550750 ) 4 La tau( 4) = ( 2.8189266 2.8826662 1.9850250 ) 5 Fe tau( 5) = ( 2.8133000 0.0000000 0.0000000 ) 6 Fe tau( 6) = ( 0.0000000 2.8041500 0.0000000 ) 7 Fe tau( 7) = ( 0.0000000 2.8041500 3.9700500 ) 8 Fe tau( 8) = ( 2.8133000 0.0000000 3.9700500 ) 9 O tau( 9) = ( 0.4501280 2.8041500 1.9850250 ) 10 O tau( 10) = ( 4.0511520 1.5142410 0.2382030 ) 11 O tau( 11) = ( 1.2378520 1.2899090 7.7018970 ) 12 O tau( 12) = ( 3.2634280 0.0000000 5.9550750 ) 13 O tau( 13) = ( 1.2378520 1.2899090 4.2082530 ) 14 O tau( 14) = ( 4.0511520 1.5142410 3.7318470 ) 15 O tau( 15) = ( 5.1764720 2.8041500 5.9550750 ) 16 O tau( 16) = ( 1.5754480 4.0940590 7.7018970 ) 17 O tau( 17) = ( 2.3631720 0.0000000 1.9850250 ) 18 O tau( 18) = ( 4.3887480 4.3183910 0.2382030 ) 19 O tau( 19) = ( 4.3887480 4.3183910 3.7318470 ) 20 O tau( 20) = ( 1.5754480 4.0940590 4.2082530 ) number of k points= 52 Methfessel-Paxton smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( -0.0000000 -0.0000006 0.0435157), wk = 0.0416667 k( 3) = ( -0.0000017 0.0462431 0.0000005), wk = 0.0416667 k( 4) = ( -0.0000017 0.0462425 0.0435162), wk = 0.0416667 k( 5) = ( -0.0000016 0.0462437 -0.0435153), wk = 0.0416667 k( 6) = ( 0.0000034 -0.0924862 -0.0000009), wk = 0.0208333 k( 7) = ( 0.0000033 -0.0924869 0.0435148), wk = 0.0416667 k( 8) = ( 0.0461021 -0.0000009 -0.0000000), wk = 0.0416667 k( 9) = ( 0.0461021 -0.0000016 0.0435157), wk = 0.0416667 k( 10) = ( 0.0461021 -0.0000003 -0.0435158), wk = 0.0416667 k( 11) = ( 0.0461004 0.0462422 0.0000004), wk = 0.0416667 k( 12) = ( 0.0461004 0.0462416 0.0435162), wk = 0.0416667 k( 13) = ( 0.0461005 0.0462428 -0.0435153), wk = 0.0416667 k( 14) = ( 0.0461055 -0.0924872 -0.0000010), wk = 0.0416667 k( 15) = ( 0.0461054 -0.0924878 0.0435148), wk = 0.0416667 k( 16) = ( 0.0461055 -0.0924866 -0.0435167), wk = 0.0416667 k( 17) = ( 0.0461038 -0.0462441 -0.0000005), wk = 0.0416667 k( 18) = ( 0.0461037 -0.0462447 0.0435152), wk = 0.0416667 k( 19) = ( 0.0461038 -0.0462435 -0.0435163), wk = 0.0416667 k( 20) = ( -0.0922042 0.0000019 0.0000001), wk = 0.0208333 k( 21) = ( -0.0922042 0.0000013 0.0435158), wk = 0.0416667 k( 22) = ( -0.0922059 0.0462450 0.0000005), wk = 0.0416667 k( 23) = ( -0.0922059 0.0462444 0.0435163), wk = 0.0416667 k( 24) = ( -0.0922058 0.0462456 -0.0435152), wk = 0.0416667 k( 25) = ( -0.0922008 -0.0924844 -0.0000009), wk = 0.0208333 k( 26) = ( -0.0922009 -0.0924850 0.0435149), wk = 0.0416667 k( 27) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 28) = ( -0.0000000 -0.0000006 0.0435157), wk = 0.0416667 k( 29) = ( -0.0000017 0.0462431 0.0000005), wk = 0.0416667 k( 30) = ( -0.0000017 0.0462425 0.0435162), wk = 0.0416667 k( 31) = ( -0.0000016 0.0462437 -0.0435153), wk = 0.0416667 k( 32) = ( 0.0000034 -0.0924862 -0.0000009), wk = 0.0208333 k( 33) = ( 0.0000033 -0.0924869 0.0435148), wk = 0.0416667 k( 34) = ( 0.0461021 -0.0000009 -0.0000000), wk = 0.0416667 k( 35) = ( 0.0461021 -0.0000016 0.0435157), wk = 0.0416667 k( 36) = ( 0.0461021 -0.0000003 -0.0435158), wk = 0.0416667 k( 37) = ( 0.0461004 0.0462422 0.0000004), wk = 0.0416667 k( 38) = ( 0.0461004 0.0462416 0.0435162), wk = 0.0416667 k( 39) = ( 0.0461005 0.0462428 -0.0435153), wk = 0.0416667 k( 40) = ( 0.0461055 -0.0924872 -0.0000010), wk = 0.0416667 k( 41) = ( 0.0461054 -0.0924878 0.0435148), wk = 0.0416667 k( 42) = ( 0.0461055 -0.0924866 -0.0435167), wk = 0.0416667 k( 43) = ( 0.0461038 -0.0462441 -0.0000005), wk = 0.0416667 k( 44) = ( 0.0461037 -0.0462447 0.0435152), wk = 0.0416667 k( 45) = ( 0.0461038 -0.0462435 -0.0435163), wk = 0.0416667 k( 46) = ( -0.0922042 0.0000019 0.0000001), wk = 0.0208333 k( 47) = ( -0.0922042 0.0000013 0.0435158), wk = 0.0416667 k( 48) = ( -0.0922059 0.0462450 0.0000005), wk = 0.0416667 k( 49) = ( -0.0922059 0.0462444 0.0435163), wk = 0.0416667 k( 50) = ( -0.0922058 0.0462456 -0.0435152), wk = 0.0416667 k( 51) = ( -0.0922008 -0.0924844 -0.0000009), wk = 0.0208333 k( 52) = ( -0.0922009 -0.0924850 0.0435149), wk = 0.0416667 Dense grid: 61821 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 33671 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.48 Mb ( 4248, 100) NL pseudopotentials 15.56 Mb ( 4248, 240) Each V/rho on FFT grid 3.96 Mb ( 129600, 2) Each G-vector array 0.47 Mb ( 61821) G-vector shells 0.47 Mb ( 61821) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 25.93 Mb ( 4248, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.37 Mb ( 240, 100) Arrays for rho mixing 15.82 Mb ( 129600, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 179.86996, renormalised to 180.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 455.0 secs per-process dynamical memory: 75.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 1185.5 secs total energy = -1777.11914387 Ry Harris-Foulkes estimate = -1778.86269129 Ry estimated scf accuracy < 7.31930098 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 20.00 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1956.0 secs total energy = -1777.44302950 Ry Harris-Foulkes estimate = -1777.62701053 Ry estimated scf accuracy < 1.70453954 Ry total magnetization = 20.00 Bohr mag/cell absolute magnetization = 20.02 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.47E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2976.7 secs total energy = -1777.76914138 Ry Harris-Foulkes estimate = -1777.77734483 Ry estimated scf accuracy < 1.08726065 Ry total magnetization = 18.07 Bohr mag/cell absolute magnetization = 18.07 Bohr mag/cell iteration # 4 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3670.8 secs total energy = -1777.85068830 Ry Harris-Foulkes estimate = -1777.77448714 Ry estimated scf accuracy < 0.81621886 Ry total magnetization = 18.56 Bohr mag/cell absolute magnetization = 18.57 Bohr mag/cell iteration # 5 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 2.0 total cpu time spent up to now is 4489.8 secs total energy = -1778.05205279 Ry Harris-Foulkes estimate = -1777.94676048 Ry estimated scf accuracy < 0.52882769 Ry total magnetization = 18.24 Bohr mag/cell absolute magnetization = 18.25 Bohr mag/cell iteration # 6 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 1.2 total cpu time spent up to now is 5188.1 secs total energy = -1778.12541177 Ry Harris-Foulkes estimate = -1778.09409822 Ry estimated scf accuracy < 0.32748530 Ry total magnetization = 16.33 Bohr mag/cell absolute magnetization = 16.41 Bohr mag/cell iteration # 7 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 1.6 total cpu time spent up to now is 5894.0 secs total energy = -1778.16988796 Ry Harris-Foulkes estimate = -1778.15200146 Ry estimated scf accuracy < 0.46580989 Ry total magnetization = 15.41 Bohr mag/cell absolute magnetization = 15.55 Bohr mag/cell iteration # 8 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 1.5 total cpu time spent up to now is 6572.7 secs total energy = -1778.18121079 Ry Harris-Foulkes estimate = -1778.18786290 Ry estimated scf accuracy < 0.25218099 Ry total magnetization = 15.04 Bohr mag/cell absolute magnetization = 15.22 Bohr mag/cell iteration # 9 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7273.5 secs total energy = -1778.18369965 Ry Harris-Foulkes estimate = -1778.18743540 Ry estimated scf accuracy < 0.27746731 Ry total magnetization = 14.90 Bohr mag/cell absolute magnetization = 15.08 Bohr mag/cell iteration # 10 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7964.3 secs total energy = -1778.17730814 Ry Harris-Foulkes estimate = -1778.18835077 Ry estimated scf accuracy < 0.12787573 Ry total magnetization = 14.82 Bohr mag/cell absolute magnetization = 15.00 Bohr mag/cell iteration # 11 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.10E-05, avg # of iterations = 1.3 total cpu time spent up to now is 8647.3 secs total energy = -1778.18637011 Ry Harris-Foulkes estimate = -1778.18363411 Ry estimated scf accuracy < 0.02726042 Ry total magnetization = 14.82 Bohr mag/cell absolute magnetization = 15.00 Bohr mag/cell iteration # 12 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 3.9 total cpu time spent up to now is 9403.4 secs total energy = -1778.18906249 Ry Harris-Foulkes estimate = -1778.18847078 Ry estimated scf accuracy < 0.02418906 Ry total magnetization = 14.38 Bohr mag/cell absolute magnetization = 14.59 Bohr mag/cell iteration # 13 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 1.5 total cpu time spent up to now is 10114.5 secs total energy = -1778.19150040 Ry Harris-Foulkes estimate = -1778.19104809 Ry estimated scf accuracy < 0.00602706 Ry total magnetization = 14.06 Bohr mag/cell absolute magnetization = 14.29 Bohr mag/cell iteration # 14 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.35E-06, avg # of iterations = 2.4 total cpu time spent up to now is 10858.7 secs total energy = -1778.19267344 Ry Harris-Foulkes estimate = -1778.19209096 Ry estimated scf accuracy < 0.00277797 Ry total magnetization = 13.84 Bohr mag/cell absolute magnetization = 14.07 Bohr mag/cell iteration # 15 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 4.2 total cpu time spent up to now is 11586.5 secs total energy = -1778.19330682 Ry Harris-Foulkes estimate = -1778.19315214 Ry estimated scf accuracy < 0.00601957 Ry total magnetization = 13.65 Bohr mag/cell absolute magnetization = 13.88 Bohr mag/cell iteration # 16 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 2.4 total cpu time spent up to now is 12313.9 secs total energy = -1778.19399928 Ry Harris-Foulkes estimate = -1778.19381885 Ry estimated scf accuracy < 0.00122303 Ry total magnetization = 13.48 Bohr mag/cell absolute magnetization = 13.71 Bohr mag/cell iteration # 17 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.79E-07, avg # of iterations = 1.5 total cpu time spent up to now is 13016.6 secs total energy = -1778.19428161 Ry Harris-Foulkes estimate = -1778.19416551 Ry estimated scf accuracy < 0.00238443 Ry total magnetization = 13.34 Bohr mag/cell absolute magnetization = 13.58 Bohr mag/cell iteration # 18 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.79E-07, avg # of iterations = 1.5 total cpu time spent up to now is 13712.8 secs total energy = -1778.19450103 Ry Harris-Foulkes estimate = -1778.19435651 Ry estimated scf accuracy < 0.00079516 Ry total magnetization = 13.27 Bohr mag/cell absolute magnetization = 13.51 Bohr mag/cell iteration # 19 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 1.2 total cpu time spent up to now is 14399.1 secs total energy = -1778.19467613 Ry Harris-Foulkes estimate = -1778.19455990 Ry estimated scf accuracy < 0.00109770 Ry total magnetization = 13.22 Bohr mag/cell absolute magnetization = 13.46 Bohr mag/cell iteration # 20 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 2.5 total cpu time spent up to now is 15166.0 secs total energy = -1778.19492313 Ry Harris-Foulkes estimate = -1778.19481853 Ry estimated scf accuracy < 0.00065766 Ry total magnetization = 13.10 Bohr mag/cell absolute magnetization = 13.34 Bohr mag/cell iteration # 21 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.1 total cpu time spent up to now is 15894.7 secs total energy = -1778.19498392 Ry Harris-Foulkes estimate = -1778.19497080 Ry estimated scf accuracy < 0.00066300 Ry total magnetization = 13.02 Bohr mag/cell absolute magnetization = 13.27 Bohr mag/cell iteration # 22 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 16609.8 secs total energy = -1778.19502667 Ry Harris-Foulkes estimate = -1778.19498587 Ry estimated scf accuracy < 0.00066497 Ry total magnetization = 13.02 Bohr mag/cell absolute magnetization = 13.27 Bohr mag/cell iteration # 23 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 17286.2 secs total energy = -1778.19498733 Ry Harris-Foulkes estimate = -1778.19503567 Ry estimated scf accuracy < 0.00086774 Ry total magnetization = 12.98 Bohr mag/cell absolute magnetization = 13.24 Bohr mag/cell iteration # 24 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 18021.2 secs total energy = -1778.19502985 Ry Harris-Foulkes estimate = -1778.19499616 Ry estimated scf accuracy < 0.00093832 Ry total magnetization = 13.02 Bohr mag/cell absolute magnetization = 13.28 Bohr mag/cell iteration # 25 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 18733.3 secs total energy = -1778.19511698 Ry Harris-Foulkes estimate = -1778.19503331 Ry estimated scf accuracy < 0.00101882 Ry total magnetization = 13.00 Bohr mag/cell absolute magnetization = 13.26 Bohr mag/cell iteration # 26 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 19458.9 secs total energy = -1778.19513761 Ry Harris-Foulkes estimate = -1778.19516128 Ry estimated scf accuracy < 0.00105539 Ry total magnetization = 12.91 Bohr mag/cell absolute magnetization = 13.17 Bohr mag/cell iteration # 27 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 20197.9 secs total energy = -1778.19516482 Ry Harris-Foulkes estimate = -1778.19514228 Ry estimated scf accuracy < 0.00080070 Ry total magnetization = 12.94 Bohr mag/cell absolute magnetization = 13.20 Bohr mag/cell iteration # 28 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 20918.3 secs total energy = -1778.19484878 Ry Harris-Foulkes estimate = -1778.19516708 Ry estimated scf accuracy < 0.00085912 Ry total magnetization = 12.92 Bohr mag/cell absolute magnetization = 13.18 Bohr mag/cell iteration # 29 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.5 total cpu time spent up to now is 21631.6 secs total energy = -1778.19502652 Ry Harris-Foulkes estimate = -1778.19494897 Ry estimated scf accuracy < 0.00093655 Ry total magnetization = 13.05 Bohr mag/cell absolute magnetization = 13.30 Bohr mag/cell iteration # 30 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 22347.1 secs total energy = -1778.19513055 Ry Harris-Foulkes estimate = -1778.19504574 Ry estimated scf accuracy < 0.00099605 Ry total magnetization = 13.01 Bohr mag/cell absolute magnetization = 13.26 Bohr mag/cell iteration # 31 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 2.4 total cpu time spent up to now is 23082.8 secs total energy = -1778.19527795 Ry Harris-Foulkes estimate = -1778.19534412 Ry estimated scf accuracy < 0.00098957 Ry total magnetization = 12.83 Bohr mag/cell absolute magnetization = 13.09 Bohr mag/cell iteration # 32 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 23779.3 secs total energy = -1778.19528099 Ry Harris-Foulkes estimate = -1778.19530350 Ry estimated scf accuracy < 0.00092947 Ry total magnetization = 12.90 Bohr mag/cell absolute magnetization = 13.16 Bohr mag/cell iteration # 33 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24492.6 secs total energy = -1778.19537286 Ry Harris-Foulkes estimate = -1778.19529772 Ry estimated scf accuracy < 0.00067808 Ry total magnetization = 12.95 Bohr mag/cell absolute magnetization = 13.20 Bohr mag/cell iteration # 34 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.1 total cpu time spent up to now is 25204.3 secs total energy = -1778.19522103 Ry Harris-Foulkes estimate = -1778.19539912 Ry estimated scf accuracy < 0.00052272 Ry total magnetization = 12.90 Bohr mag/cell absolute magnetization = 13.16 Bohr mag/cell iteration # 35 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 1.3 total cpu time spent up to now is 25910.6 secs total energy = -1778.19535215 Ry Harris-Foulkes estimate = -1778.19527488 Ry estimated scf accuracy < 0.00049467 Ry total magnetization = 12.99 Bohr mag/cell absolute magnetization = 13.24 Bohr mag/cell iteration # 36 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 1.3 total cpu time spent up to now is 26635.1 secs total energy = -1778.19530871 Ry Harris-Foulkes estimate = -1778.19538220 Ry estimated scf accuracy < 0.00030262 Ry total magnetization = 12.94 Bohr mag/cell absolute magnetization = 13.19 Bohr mag/cell iteration # 37 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 3.8 total cpu time spent up to now is 27556.7 secs total energy = -1778.19572559 Ry Harris-Foulkes estimate = -1778.19568291 Ry estimated scf accuracy < 0.00037394 Ry total magnetization = 12.72 Bohr mag/cell absolute magnetization = 12.99 Bohr mag/cell iteration # 38 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 1.2 total cpu time spent up to now is 28270.7 secs total energy = -1778.19581673 Ry Harris-Foulkes estimate = -1778.19578880 Ry estimated scf accuracy < 0.00019131 Ry total magnetization = 12.60 Bohr mag/cell absolute magnetization = 12.88 Bohr mag/cell iteration # 39 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 1.7 total cpu time spent up to now is 28997.2 secs total energy = -1778.19582442 Ry Harris-Foulkes estimate = -1778.19582628 Ry estimated scf accuracy < 0.00013398 Ry total magnetization = 12.57 Bohr mag/cell absolute magnetization = 12.85 Bohr mag/cell iteration # 40 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.44E-08, avg # of iterations = 1.0 total cpu time spent up to now is 29710.4 secs total energy = -1778.19582249 Ry Harris-Foulkes estimate = -1778.19582641 Ry estimated scf accuracy < 0.00016313 Ry total magnetization = 12.57 Bohr mag/cell absolute magnetization = 12.85 Bohr mag/cell iteration # 41 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.44E-08, avg # of iterations = 1.0 total cpu time spent up to now is 30426.3 secs total energy = -1778.19584606 Ry Harris-Foulkes estimate = -1778.19582481 Ry estimated scf accuracy < 0.00014985 Ry total magnetization = 12.58 Bohr mag/cell absolute magnetization = 12.86 Bohr mag/cell iteration # 42 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.44E-08, avg # of iterations = 1.7 total cpu time spent up to now is 31153.3 secs total energy = -1778.19586498 Ry Harris-Foulkes estimate = -1778.19586491 Ry estimated scf accuracy < 0.00016587 Ry total magnetization = 12.55 Bohr mag/cell absolute magnetization = 12.83 Bohr mag/cell iteration # 43 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.44E-08, avg # of iterations = 1.0 total cpu time spent up to now is 31874.0 secs total energy = -1778.19587324 Ry Harris-Foulkes estimate = -1778.19586671 Ry estimated scf accuracy < 0.00022765 Ry total magnetization = 12.55 Bohr mag/cell absolute magnetization = 12.83 Bohr mag/cell iteration # 44 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.44E-08, avg # of iterations = 2.3 total cpu time spent up to now is 32595.4 secs total energy = -1778.19588350 Ry Harris-Foulkes estimate = -1778.19590079 Ry estimated scf accuracy < 0.00024277 Ry total magnetization = 12.53 Bohr mag/cell absolute magnetization = 12.81 Bohr mag/cell iteration # 45 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.44E-08, avg # of iterations = 1.4 total cpu time spent up to now is 33296.3 secs total energy = -1778.19590100 Ry Harris-Foulkes estimate = -1778.19589927 Ry estimated scf accuracy < 0.00010214 Ry total magnetization = 12.54 Bohr mag/cell absolute magnetization = 12.82 Bohr mag/cell iteration # 46 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 1.0 total cpu time spent up to now is 34004.2 secs total energy = -1778.19592226 Ry Harris-Foulkes estimate = -1778.19590163 Ry estimated scf accuracy < 0.00009516 Ry total magnetization = 12.54 Bohr mag/cell absolute magnetization = 12.82 Bohr mag/cell iteration # 47 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.29E-08, avg # of iterations = 1.5 total cpu time spent up to now is 34702.5 secs total energy = -1778.19595317 Ry Harris-Foulkes estimate = -1778.19592867 Ry estimated scf accuracy < 0.00009284 Ry total magnetization = 12.51 Bohr mag/cell absolute magnetization = 12.79 Bohr mag/cell iteration # 48 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 35421.4 secs total energy = -1778.19598932 Ry Harris-Foulkes estimate = -1778.19595893 Ry estimated scf accuracy < 0.00008613 Ry total magnetization = 12.47 Bohr mag/cell absolute magnetization = 12.76 Bohr mag/cell iteration # 49 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 2.3 total cpu time spent up to now is 36163.2 secs total energy = -1778.19600049 Ry Harris-Foulkes estimate = -1778.19601405 Ry estimated scf accuracy < 0.00009734 Ry total magnetization = 12.41 Bohr mag/cell absolute magnetization = 12.70 Bohr mag/cell iteration # 50 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 1.9 total cpu time spent up to now is 36903.9 secs total energy = -1778.19602011 Ry Harris-Foulkes estimate = -1778.19601777 Ry estimated scf accuracy < 0.00021020 Ry total magnetization = 12.41 Bohr mag/cell absolute magnetization = 12.70 Bohr mag/cell iteration # 51 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 1.0 total cpu time spent up to now is 37615.8 secs total energy = -1778.19596143 Ry Harris-Foulkes estimate = -1778.19602143 Ry estimated scf accuracy < 0.00018077 Ry total magnetization = 12.40 Bohr mag/cell absolute magnetization = 12.69 Bohr mag/cell iteration # 52 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 2.3 total cpu time spent up to now is 38384.2 secs total energy = -1778.19600794 Ry Harris-Foulkes estimate = -1778.19599417 Ry estimated scf accuracy < 0.00014481 Ry total magnetization = 12.43 Bohr mag/cell absolute magnetization = 12.72 Bohr mag/cell iteration # 53 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 1.6 total cpu time spent up to now is 39117.5 secs total energy = -1778.19601934 Ry Harris-Foulkes estimate = -1778.19602025 Ry estimated scf accuracy < 0.00017830 Ry total magnetization = 12.40 Bohr mag/cell absolute magnetization = 12.69 Bohr mag/cell iteration # 54 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 1.0 total cpu time spent up to now is 39819.1 secs total energy = -1778.19601395 Ry Harris-Foulkes estimate = -1778.19601970 Ry estimated scf accuracy < 0.00016717 Ry total magnetization = 12.40 Bohr mag/cell absolute magnetization = 12.69 Bohr mag/cell iteration # 55 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 1.0 total cpu time spent up to now is 40522.3 secs total energy = -1778.19601375 Ry Harris-Foulkes estimate = -1778.19601445 Ry estimated scf accuracy < 0.00017515 Ry total magnetization = 12.41 Bohr mag/cell absolute magnetization = 12.70 Bohr mag/cell iteration # 56 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 1.2 total cpu time spent up to now is 41225.4 secs total energy = -1778.19603410 Ry Harris-Foulkes estimate = -1778.19602237 Ry estimated scf accuracy < 0.00006665 Ry total magnetization = 12.40 Bohr mag/cell absolute magnetization = 12.69 Bohr mag/cell iteration # 57 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 41915.7 secs total energy = -1778.19604974 Ry Harris-Foulkes estimate = -1778.19603775 Ry estimated scf accuracy < 0.00010953 Ry total magnetization = 12.38 Bohr mag/cell absolute magnetization = 12.67 Bohr mag/cell iteration # 58 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 42628.5 secs total energy = -1778.19606307 Ry Harris-Foulkes estimate = -1778.19605195 Ry estimated scf accuracy < 0.00011412 Ry total magnetization = 12.36 Bohr mag/cell absolute magnetization = 12.65 Bohr mag/cell iteration # 59 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 43304.7 secs total energy = -1778.19605898 Ry Harris-Foulkes estimate = -1778.19606552 Ry estimated scf accuracy < 0.00011511 Ry total magnetization = 12.35 Bohr mag/cell absolute magnetization = 12.64 Bohr mag/cell iteration # 60 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 44014.0 secs total energy = -1778.19605016 Ry Harris-Foulkes estimate = -1778.19606011 Ry estimated scf accuracy < 0.00011987 Ry total magnetization = 12.35 Bohr mag/cell absolute magnetization = 12.65 Bohr mag/cell iteration # 61 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 44715.4 secs total energy = -1778.19605558 Ry Harris-Foulkes estimate = -1778.19605230 Ry estimated scf accuracy < 0.00013468 Ry total magnetization = 12.36 Bohr mag/cell absolute magnetization = 12.65 Bohr mag/cell iteration # 62 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 45414.6 secs total energy = -1778.19605544 Ry Harris-Foulkes estimate = -1778.19605806 Ry estimated scf accuracy < 0.00012616 Ry total magnetization = 12.35 Bohr mag/cell absolute magnetization = 12.64 Bohr mag/cell iteration # 63 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 46125.1 secs total energy = -1778.19605628 Ry Harris-Foulkes estimate = -1778.19605639 Ry estimated scf accuracy < 0.00013851 Ry total magnetization = 12.35 Bohr mag/cell absolute magnetization = 12.64 Bohr mag/cell iteration # 64 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 46821.5 secs total energy = -1778.19605248 Ry Harris-Foulkes estimate = -1778.19605674 Ry estimated scf accuracy < 0.00012243 Ry total magnetization = 12.35 Bohr mag/cell absolute magnetization = 12.64 Bohr mag/cell iteration # 65 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 47522.5 secs total energy = -1778.19602476 Ry Harris-Foulkes estimate = -1778.19605331 Ry estimated scf accuracy < 0.00013446 Ry total magnetization = 12.35 Bohr mag/cell absolute magnetization = 12.64 Bohr mag/cell iteration # 66 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.2 total cpu time spent up to now is 48267.7 secs total energy = -1778.19604733 Ry Harris-Foulkes estimate = -1778.19605647 Ry estimated scf accuracy < 0.00034338 Ry total magnetization = 12.37 Bohr mag/cell absolute magnetization = 12.66 Bohr mag/cell iteration # 67 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.6 total cpu time spent up to now is 49031.3 secs total energy = -1778.19611248 Ry Harris-Foulkes estimate = -1778.19608896 Ry estimated scf accuracy < 0.00017422 Ry total magnetization = 12.32 Bohr mag/cell absolute magnetization = 12.61 Bohr mag/cell iteration # 68 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.4 total cpu time spent up to now is 49762.8 secs total energy = -1778.19612756 Ry Harris-Foulkes estimate = -1778.19614120 Ry estimated scf accuracy < 0.00018473 Ry total magnetization = 12.28 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration # 69 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 50471.7 secs total energy = -1778.19612085 Ry Harris-Foulkes estimate = -1778.19612974 Ry estimated scf accuracy < 0.00019083 Ry total magnetization = 12.29 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration # 70 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 51192.0 secs total energy = -1778.19612837 Ry Harris-Foulkes estimate = -1778.19612237 Ry estimated scf accuracy < 0.00018769 Ry total magnetization = 12.29 Bohr mag/cell absolute magnetization = 12.59 Bohr mag/cell iteration # 71 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 51872.3 secs total energy = -1778.19613374 Ry Harris-Foulkes estimate = -1778.19612923 Ry estimated scf accuracy < 0.00018258 Ry total magnetization = 12.29 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration # 72 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 52600.6 secs total energy = -1778.19613699 Ry Harris-Foulkes estimate = -1778.19613592 Ry estimated scf accuracy < 0.00019218 Ry total magnetization = 12.29 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration # 73 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 53289.8 secs total energy = -1778.19613408 Ry Harris-Foulkes estimate = -1778.19613715 Ry estimated scf accuracy < 0.00019650 Ry total magnetization = 12.28 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration # 74 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 53983.5 secs total energy = -1778.19610353 Ry Harris-Foulkes estimate = -1778.19613520 Ry estimated scf accuracy < 0.00016709 Ry total magnetization = 12.29 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration # 75 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.6 total cpu time spent up to now is 54684.2 secs total energy = -1778.19594611 Ry Harris-Foulkes estimate = -1778.19611474 Ry estimated scf accuracy < 0.00020954 Ry total magnetization = 12.31 Bohr mag/cell absolute magnetization = 12.60 Bohr mag/cell iteration # 76 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.5 total cpu time spent up to now is 55659.2 secs total energy = -1778.19599088 Ry Harris-Foulkes estimate = -1778.19609268 Ry estimated scf accuracy < 0.00206698 Ry total magnetization = 12.32 Bohr mag/cell absolute magnetization = 12.61 Bohr mag/cell iteration # 77 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.4 total cpu time spent up to now is 56655.0 secs total energy = -1778.19613058 Ry Harris-Foulkes estimate = -1778.19617132 Ry estimated scf accuracy < 0.00027109 Ry total magnetization = 12.26 Bohr mag/cell absolute magnetization = 12.56 Bohr mag/cell iteration # 78 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.5 total cpu time spent up to now is 57367.8 secs total energy = -1778.19612684 Ry Harris-Foulkes estimate = -1778.19614169 Ry estimated scf accuracy < 0.00023678 Ry total magnetization = 12.28 Bohr mag/cell absolute magnetization = 12.57 Bohr mag/cell iteration # 79 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.1 total cpu time spent up to now is 58073.6 secs total energy = -1778.19612835 Ry Harris-Foulkes estimate = -1778.19612966 Ry estimated scf accuracy < 0.00020843 Ry total magnetization = 12.28 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration # 80 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 58777.2 secs total energy = -1778.19611635 Ry Harris-Foulkes estimate = -1778.19612853 Ry estimated scf accuracy < 0.00020104 Ry total magnetization = 12.28 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration # 81 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 59463.0 secs total energy = -1778.19611256 Ry Harris-Foulkes estimate = -1778.19611766 Ry estimated scf accuracy < 0.00019538 Ry total magnetization = 12.29 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration # 82 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 60164.6 secs total energy = -1778.19611494 Ry Harris-Foulkes estimate = -1778.19611323 Ry estimated scf accuracy < 0.00019054 Ry total magnetization = 12.30 Bohr mag/cell absolute magnetization = 12.59 Bohr mag/cell iteration # 83 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 60889.7 secs total energy = -1778.19611552 Ry Harris-Foulkes estimate = -1778.19611512 Ry estimated scf accuracy < 0.00019018 Ry total magnetization = 12.29 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration # 84 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 61588.7 secs total energy = -1778.19611364 Ry Harris-Foulkes estimate = -1778.19611583 Ry estimated scf accuracy < 0.00017829 Ry total magnetization = 12.29 Bohr mag/cell absolute magnetization = 12.59 Bohr mag/cell iteration # 85 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 62299.5 secs total energy = -1778.19594732 Ry Harris-Foulkes estimate = -1778.19611444 Ry estimated scf accuracy < 0.00019446 Ry total magnetization = 12.29 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration # 86 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 63193.2 secs total energy = -1778.19603607 Ry Harris-Foulkes estimate = -1778.19603642 Ry estimated scf accuracy < 0.00064843 Ry total magnetization = 12.33 Bohr mag/cell absolute magnetization = 12.62 Bohr mag/cell iteration # 87 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.5 total cpu time spent up to now is 63986.7 secs total energy = -1778.19577622 Ry Harris-Foulkes estimate = -1778.19608845 Ry estimated scf accuracy < 0.00016710 Ry total magnetization = 12.30 Bohr mag/cell absolute magnetization = 12.59 Bohr mag/cell iteration # 88 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.5 total cpu time spent up to now is 64970.1 secs total energy = -1778.19596095 Ry Harris-Foulkes estimate = -1778.19595724 Ry estimated scf accuracy < 0.00015152 Ry total magnetization = 12.38 Bohr mag/cell absolute magnetization = 12.66 Bohr mag/cell iteration # 89 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 65837.3 secs total energy = -1778.19604445 Ry Harris-Foulkes estimate = -1778.19604941 Ry estimated scf accuracy < 0.00014523 Ry total magnetization = 12.32 Bohr mag/cell absolute magnetization = 12.61 Bohr mag/cell iteration # 90 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.3 total cpu time spent up to now is 66716.1 secs total energy = -1778.19615382 Ry Harris-Foulkes estimate = -1778.19613391 Ry estimated scf accuracy < 0.00014090 Ry total magnetization = 12.27 Bohr mag/cell absolute magnetization = 12.56 Bohr mag/cell iteration # 91 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.5 total cpu time spent up to now is 67420.8 secs total energy = -1778.19615488 Ry Harris-Foulkes estimate = -1778.19616520 Ry estimated scf accuracy < 0.00014833 Ry total magnetization = 12.25 Bohr mag/cell absolute magnetization = 12.54 Bohr mag/cell iteration # 92 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 68121.0 secs total energy = -1778.19614613 Ry Harris-Foulkes estimate = -1778.19615891 Ry estimated scf accuracy < 0.00018264 Ry total magnetization = 12.25 Bohr mag/cell absolute magnetization = 12.54 Bohr mag/cell iteration # 93 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 68811.4 secs total energy = -1778.19616757 Ry Harris-Foulkes estimate = -1778.19614953 Ry estimated scf accuracy < 0.00013858 Ry total magnetization = 12.26 Bohr mag/cell absolute magnetization = 12.55 Bohr mag/cell iteration # 94 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.6 total cpu time spent up to now is 69581.8 secs total energy = -1778.19622862 Ry Harris-Foulkes estimate = -1778.19621686 Ry estimated scf accuracy < 0.00017210 Ry total magnetization = 12.22 Bohr mag/cell absolute magnetization = 12.52 Bohr mag/cell iteration # 95 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 70296.3 secs total energy = -1778.19586373 Ry Harris-Foulkes estimate = -1778.19623045 Ry estimated scf accuracy < 0.00018926 Ry total magnetization = 12.21 Bohr mag/cell absolute magnetization = 12.51 Bohr mag/cell iteration # 96 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.6 total cpu time spent up to now is 71333.2 secs total energy = -1778.19557565 Ry Harris-Foulkes estimate = -1778.19608829 Ry estimated scf accuracy < 0.00017268 Ry total magnetization = 12.29 Bohr mag/cell absolute magnetization = 12.58 Bohr mag/cell iteration # 97 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.9 total cpu time spent up to now is 72404.4 secs total energy = -1778.19496082 Ry Harris-Foulkes estimate = -1778.19590365 Ry estimated scf accuracy < 0.00020537 Ry total magnetization = 12.39 Bohr mag/cell absolute magnetization = 12.67 Bohr mag/cell iteration # 98 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 4.3 total cpu time spent up to now is 73789.3 secs total energy = -1778.19627307 Ry Harris-Foulkes estimate = -1778.19626103 Ry estimated scf accuracy < 0.00024218 Ry total magnetization = 12.20 Bohr mag/cell absolute magnetization = 12.50 Bohr mag/cell iteration # 99 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 74664.4 secs total energy = -1778.19630759 Ry Harris-Foulkes estimate = -1778.19634646 Ry estimated scf accuracy < 0.00027798 Ry total magnetization = 12.17 Bohr mag/cell absolute magnetization = 12.47 Bohr mag/cell iteration #100 ecut= 30.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.7 total cpu time spent up to now is 75709.4 secs total energy = -1778.19621079 Ry Harris-Foulkes estimate = -1778.19646714 Ry estimated scf accuracy < 0.00020356 Ry total magnetization = 12.16 Bohr mag/cell absolute magnetization = 12.47 Bohr mag/cell End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file LaFeO3.save init_run : 445.94s CPU 454.79s WALL ( 1 calls) electrons : 71810.30s CPU 75254.45s WALL ( 1 calls) Called by init_run: wfcinit : 419.93s CPU 427.50s WALL ( 1 calls) potinit : 8.38s CPU 8.73s WALL ( 1 calls) Called by electrons: c_bands : 63402.73s CPU 66282.00s WALL ( 100 calls) sum_band : 7772.97s CPU 8300.79s WALL ( 100 calls) v_of_rho : 77.65s CPU 81.37s WALL ( 101 calls) newd : 542.42s CPU 558.39s WALL ( 101 calls) mix_rho : 13.18s CPU 16.90s WALL ( 100 calls) Called by c_bands: init_us_2 : 245.07s CPU 256.57s WALL ( 10452 calls) cegterg : 62744.57s CPU 64966.22s WALL ( 5200 calls) Called by *egterg: h_psi : 28468.86s CPU 29384.89s WALL ( 14039 calls) s_psi : 10527.34s CPU 10817.91s WALL ( 14039 calls) g_psi : 66.91s CPU 68.81s WALL ( 8787 calls) cdiaghg : 1024.75s CPU 1052.25s WALL ( 13987 calls) Called by h_psi: add_vuspsi : 10498.94s CPU 10809.23s WALL ( 14039 calls) General routines calbec : 15408.32s CPU 15889.45s WALL ( 19239 calls) fft : 30.27s CPU 31.51s WALL ( 3125 calls) ffts : 1.60s CPU 1.93s WALL ( 402 calls) fftw : 6685.56s CPU 6947.10s WALL ( 2718928 calls) interpolate : 7.34s CPU 8.13s WALL ( 402 calls) davcio : 2.15s CPU 844.65s WALL ( 15652 calls) PWSCF : 20h 4m CPU 21h 1m WALL This run was terminated on: 9:22:15 31Oct2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= STOP 1