Program PWSCF v.7.3 starts on 11Oct2024 at 16: 3:35 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 24 processors MPI processes distributed on 1 nodes 59050 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 file La.pbe-spfn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4F renormalized file Mn.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized Found identity + ( 0.0000 0.0000 -0.5000) symmetry This is a supercell, fractional translations are disabled R & G space division: proc/nbgrp/npool/nimage = 24 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used custom distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 495 197 54 40615 10258 1458 Max 496 201 55 40620 10261 1461 Sum 11881 4741 1305 974795 246225 35033 Using Slab Decomposition bravais-lattice index = 1 lattice parameter (alat) = 15.7775 a.u. unit-cell volume = 3927.4703 (a.u.)^3 number of atoms/cell = 40 number of atomic types = 3 number of electrons = 352.00 number of Kohn-Sham states= 211 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry scf convergence threshold = 8.0E-05 mixing beta = 0.4000 number of iterations used = 8 plain mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 1.0E-04 press convergence thresh. = 5.0E-01 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) nstep = 20000 celldm(1)= 15.777480 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 La read from file: /home/hyuzunok/qe-7.2/pseudo/La.pbe-spfn-rrkjus_psl.1.0.0.UPF MD5 check sum: 4209f24867d8f49a63d781b217ecab87 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.2.0 Using radial grid of 1253 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 l(8) = 3 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /home/hyuzunok/qe-7.2/pseudo/Mn.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c430fcf050183b80f1be5a32a918fd12 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.2.0 Using radial grid of 1187 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: /home/hyuzunok/qe-7.2/pseudo/O.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7e7c979de9f8734c92cab8f954ac6512 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.2.0 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 La 11.00 138.90547 La( 1.00) Mn 15.00 54.93805 Mn( 1.00) O 6.00 15.99940 O ( 1.00) cell mass = 0.59062 AMU/(a.u.)^2 Starting magnetic structure atomic species magnetization La 0.100 Mn 0.455 O 0.100 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 La tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 La tau( 2) = ( 0.0000000 0.0000000 0.5000000 ) 3 La tau( 3) = ( 0.0000000 0.5000000 0.0000000 ) 4 La tau( 4) = ( 0.0000000 0.5000000 0.5000000 ) 5 La tau( 5) = ( 0.5000000 0.0000000 0.0000000 ) 6 La tau( 6) = ( 0.5000000 0.0000000 0.5000000 ) 7 La tau( 7) = ( 0.5000000 0.5000000 0.0000000 ) 8 La tau( 8) = ( 0.5000000 0.5000000 0.5000000 ) 9 Mn tau( 9) = ( 0.2500000 0.2500000 0.2500000 ) 10 Mn tau( 10) = ( 0.2500000 0.2500000 0.7500000 ) 11 Mn tau( 11) = ( 0.2500000 0.7500000 0.2500000 ) 12 Mn tau( 12) = ( 0.2500000 0.7500000 0.7500000 ) 13 Mn tau( 13) = ( 0.7500000 0.2500000 0.2500000 ) 14 Mn tau( 14) = ( 0.7500000 0.2500000 0.7500000 ) 15 Mn tau( 15) = ( 0.7500000 0.7500000 0.2500000 ) 16 Mn tau( 16) = ( 0.7500000 0.7500000 0.7500000 ) 17 O tau( 17) = ( 0.0000000 0.2500000 0.2500000 ) 18 O tau( 18) = ( 0.0000000 0.2500000 0.7500000 ) 19 O tau( 19) = ( 0.0000000 0.7500000 0.2500000 ) 20 O tau( 20) = ( 0.0000000 0.7500000 0.7500000 ) 21 O tau( 21) = ( 0.5000000 0.2500000 0.2500000 ) 22 O tau( 22) = ( 0.5000000 0.2500000 0.7500000 ) 23 O tau( 23) = ( 0.5000000 0.7500000 0.2500000 ) 24 O tau( 24) = ( 0.5000000 0.7500000 0.7500000 ) 25 O tau( 25) = ( 0.2500000 0.2500000 0.0000000 ) 26 O tau( 26) = ( 0.2500000 0.2500000 0.5000000 ) 27 O tau( 27) = ( 0.2500000 0.7500000 0.0000000 ) 28 O tau( 28) = ( 0.2500000 0.7500000 0.5000000 ) 29 O tau( 29) = ( 0.7500000 0.2500000 0.0000000 ) 30 O tau( 30) = ( 0.7500000 0.2500000 0.5000000 ) 31 O tau( 31) = ( 0.7500000 0.7500000 0.0000000 ) 32 O tau( 32) = ( 0.7500000 0.7500000 0.5000000 ) 33 O tau( 33) = ( 0.2500000 0.0000000 0.2500000 ) 34 O tau( 34) = ( 0.2500000 0.0000000 0.7500000 ) 35 O tau( 35) = ( 0.2500000 0.5000000 0.2500000 ) 36 O tau( 36) = ( 0.2500000 0.5000000 0.7500000 ) 37 O tau( 37) = ( 0.7500000 0.0000000 0.2500000 ) 38 O tau( 38) = ( 0.7500000 0.0000000 0.7500000 ) 39 O tau( 39) = ( 0.7500000 0.5000000 0.2500000 ) 40 O tau( 40) = ( 0.7500000 0.5000000 0.7500000 ) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0300 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 974795 G-vectors FFT dimensions: ( 125, 125, 125) Smooth grid: 246225 G-vectors FFT dimensions: ( 80, 80, 80) Estimated max dynamical RAM per process > 556.81 MB Estimated total dynamical RAM > 13.05 GB Check: negative core charge= -0.000001 Generating pointlists ... new r_m : 0.1458 (alat units) 2.3010 (a.u.) for type 1 new r_m : 0.1031 (alat units) 1.6271 (a.u.) for type 2 new r_m : 0.1031 (alat units) 1.6271 (a.u.) for type 3 Initial potential from superposition of free atoms starting charge 351.7577, renormalised to 352.0000 Starting wfcs are 336 randomized atomic wfcs total cpu time spent up to now is 161.6 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 459.9 secs total energy = -3454.52994127 Ry estimated scf accuracy < 15.80497225 Ry total magnetization = 32.00 Bohr mag/cell absolute magnetization = 33.42 Bohr mag/cell iteration # 2 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 4.0 negative rho (up, down): 0.000E+00 4.012E-03 total cpu time spent up to now is 823.0 secs total energy = -3459.25974506 Ry estimated scf accuracy < 2.42794951 Ry total magnetization = 34.28 Bohr mag/cell absolute magnetization = 39.54 Bohr mag/cell iteration # 3 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 10.5 negative rho (up, down): 6.076E-02 5.788E+03 total cpu time spent up to now is 1394.1 secs total energy = 84692.38474920 Ry estimated scf accuracy < 3856137.30600383 Ry total magnetization = 21.43 Bohr mag/cell absolute magnetization = 4486.82 Bohr mag/cell iteration # 4 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 32.2 negative rho (up, down): 6.578E+03 3.083E+03 total cpu time spent up to now is 3650.3 secs total energy = 299932.66541665 Ry estimated scf accuracy < 4615141.58998344 Ry total magnetization = -6.64 Bohr mag/cell absolute magnetization = 21.20 Bohr mag/cell iteration # 5 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 29.9 negative rho (up, down): 2.570E+03 4.706E+03 total cpu time spent up to now is 5293.1 secs total energy = 241969.86737076 Ry estimated scf accuracy < 4616048.35471195 Ry total magnetization = -0.13 Bohr mag/cell absolute magnetization = 2.37 Bohr mag/cell iteration # 6 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.0 negative rho (up, down): 4.975E+03 3.732E+03 total cpu time spent up to now is 6395.6 secs total energy = 271551.67744484 Ry estimated scf accuracy < 4615519.21691918 Ry total magnetization = 1.36 Bohr mag/cell absolute magnetization = 2.82 Bohr mag/cell iteration # 7 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 24.1 negative rho (up, down): 3.532E+03 4.316E+03 total cpu time spent up to now is 7532.2 secs total energy = 256532.94048664 Ry estimated scf accuracy < 4615765.42155743 Ry total magnetization = 0.12 Bohr mag/cell absolute magnetization = 1.16 Bohr mag/cell iteration # 8 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.4 negative rho (up, down): 4.399E+03 3.965E+03 total cpu time spent up to now is 8546.1 secs total energy = 261839.17247930 Ry estimated scf accuracy < 4615679.12592643 Ry total magnetization = 1.06 Bohr mag/cell absolute magnetization = 1.62 Bohr mag/cell iteration # 9 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 23.4 negative rho (up, down): 3.880E+03 4.173E+03 total cpu time spent up to now is 9632.7 secs total energy = 262119.11080005 Ry estimated scf accuracy < 4615632.38420903 Ry total magnetization = 0.34 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 10 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.9 negative rho (up, down): 4.194E+03 4.046E+03 total cpu time spent up to now is 10782.2 secs total energy = 258133.05702567 Ry estimated scf accuracy < 4615869.05684603 Ry total magnetization = 0.84 Bohr mag/cell absolute magnetization = 1.30 Bohr mag/cell iteration # 11 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 23.1 negative rho (up, down): 4.050E+03 4.072E+03 total cpu time spent up to now is 11907.3 secs total energy = 264797.86848979 Ry estimated scf accuracy < 4615424.73514415 Ry total magnetization = 0.44 Bohr mag/cell absolute magnetization = 0.97 Bohr mag/cell iteration # 12 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 41.5 negative rho (up, down): 4.185E+03 4.034E+03 total cpu time spent up to now is 15552.0 secs total energy = 247881.35628372 Ry estimated scf accuracy < 4624055.21572097 Ry total magnetization = -3.25 Bohr mag/cell absolute magnetization = 4.65 Bohr mag/cell iteration # 13 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 20.0 negative rho (up, down): 4.062E+03 4.085E+03 total cpu time spent up to now is 16345.3 secs total energy = 268679.22360043 Ry estimated scf accuracy < 4616402.42354223 Ry total magnetization = -2.67 Bohr mag/cell absolute magnetization = 3.23 Bohr mag/cell iteration # 14 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 35.6 negative rho (up, down): 4.111E+03 4.081E+03 total cpu time spent up to now is 19163.0 secs total energy = 249918.25459781 Ry estimated scf accuracy < 4620607.28305830 Ry total magnetization = -0.43 Bohr mag/cell absolute magnetization = 3.04 Bohr mag/cell iteration # 15 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 29.7 negative rho (up, down): 4.065E+03 4.091E+03 total cpu time spent up to now is 20984.4 secs total energy = 270538.67695377 Ry estimated scf accuracy < 4610973.61903768 Ry total magnetization = 0.86 Bohr mag/cell absolute magnetization = 2.98 Bohr mag/cell iteration # 16 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 37.0 negative rho (up, down): 4.093E+03 4.094E+03 total cpu time spent up to now is 24150.1 secs total energy = 251223.55635950 Ry estimated scf accuracy < 4623526.14999252 Ry total magnetization = 4.91 Bohr mag/cell absolute magnetization = 6.51 Bohr mag/cell iteration # 17 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 32.5 negative rho (up, down): 4.071E+03 4.086E+03 total cpu time spent up to now is 26562.4 secs total energy = 269712.62499359 Ry estimated scf accuracy < 4610639.63832518 Ry total magnetization = 4.15 Bohr mag/cell absolute magnetization = 5.15 Bohr mag/cell iteration # 18 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 31.1 negative rho (up, down): 4.092E+03 4.092E+03 total cpu time spent up to now is 28917.6 secs total energy = 251684.13720744 Ry estimated scf accuracy < 4621244.05287489 Ry total magnetization = 4.87 Bohr mag/cell absolute magnetization = 5.97 Bohr mag/cell iteration # 19 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 44.9 negative rho (up, down): 4.076E+03 4.081E+03 total cpu time spent up to now is 33219.0 secs total energy = 269357.33186917 Ry estimated scf accuracy < 4611953.02433839 Ry total magnetization = 2.06 Bohr mag/cell absolute magnetization = 2.13 Bohr mag/cell iteration # 20 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 35.8 negative rho (up, down): 4.089E+03 4.094E+03 total cpu time spent up to now is 36364.3 secs total energy = 251573.89265283 Ry estimated scf accuracy < 4618771.68423878 Ry total magnetization = 1.64 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 21 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 28.3 negative rho (up, down): 4.076E+03 4.082E+03 total cpu time spent up to now is 38407.0 secs total energy = 269220.82121762 Ry estimated scf accuracy < 4611457.35143508 Ry total magnetization = 0.41 Bohr mag/cell absolute magnetization = 0.75 Bohr mag/cell iteration # 22 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 23.4 negative rho (up, down): 4.089E+03 4.093E+03 total cpu time spent up to now is 39755.8 secs total energy = 251668.93708595 Ry estimated scf accuracy < 4619331.68469350 Ry total magnetization = 0.48 Bohr mag/cell absolute magnetization = 0.90 Bohr mag/cell iteration # 23 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 25.1 negative rho (up, down): 4.077E+03 4.081E+03 total cpu time spent up to now is 40884.9 secs total energy = 269125.44898379 Ry estimated scf accuracy < 4611365.93357751 Ry total magnetization = 0.35 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration # 24 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.9 negative rho (up, down): 4.090E+03 4.092E+03 total cpu time spent up to now is 42095.0 secs total energy = 251734.03242989 Ry estimated scf accuracy < 4619218.00946130 Ry total magnetization = 1.31 Bohr mag/cell absolute magnetization = 1.41 Bohr mag/cell iteration # 25 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 25.4 negative rho (up, down): 4.078E+03 4.079E+03 total cpu time spent up to now is 43248.5 secs total energy = 269052.19426341 Ry estimated scf accuracy < 4611353.55222905 Ry total magnetization = 0.54 Bohr mag/cell absolute magnetization = 0.65 Bohr mag/cell iteration # 26 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.0 negative rho (up, down): 4.091E+03 4.092E+03 total cpu time spent up to now is 44336.3 secs total energy = 251705.39314795 Ry estimated scf accuracy < 4619119.32880198 Ry total magnetization = 0.73 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 27 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 22.6 negative rho (up, down): 4.078E+03 4.079E+03 total cpu time spent up to now is 45445.4 secs total energy = 269050.99791993 Ry estimated scf accuracy < 4611338.26022352 Ry total magnetization = 0.41 Bohr mag/cell absolute magnetization = 0.46 Bohr mag/cell iteration # 28 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.4 negative rho (up, down): 4.091E+03 4.091E+03 total cpu time spent up to now is 46484.6 secs total energy = 251681.82635064 Ry estimated scf accuracy < 4619125.19560115 Ry total magnetization = 0.52 Bohr mag/cell absolute magnetization = 0.54 Bohr mag/cell iteration # 29 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.1 negative rho (up, down): 4.079E+03 4.079E+03 total cpu time spent up to now is 47555.5 secs total energy = 269048.28383866 Ry estimated scf accuracy < 4611321.30305894 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 0.17 Bohr mag/cell iteration # 30 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.4 negative rho (up, down): 4.091E+03 4.091E+03 total cpu time spent up to now is 48586.9 secs total energy = 251690.25771267 Ry estimated scf accuracy < 4619134.96826375 Ry total magnetization = 0.21 Bohr mag/cell absolute magnetization = 0.24 Bohr mag/cell iteration # 31 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 23.0 negative rho (up, down): 4.079E+03 4.079E+03 total cpu time spent up to now is 49652.4 secs total energy = 269045.18939361 Ry estimated scf accuracy < 4611325.28447271 Ry total magnetization = 0.14 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 32 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.4 negative rho (up, down): 4.091E+03 4.091E+03 total cpu time spent up to now is 50739.1 secs total energy = 251684.93852658 Ry estimated scf accuracy < 4619128.22548806 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.27 Bohr mag/cell iteration # 33 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.0 negative rho (up, down): 4.079E+03 4.079E+03 total cpu time spent up to now is 51831.0 secs total energy = 269049.04233721 Ry estimated scf accuracy < 4611320.49212909 Ry total magnetization = 0.06 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 34 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 23.1 negative rho (up, down): 4.092E+03 4.092E+03 total cpu time spent up to now is 52912.7 secs total energy = 251523.53628839 Ry estimated scf accuracy < 4619130.06540544 Ry total magnetization = 0.13 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 35 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.4 negative rho (up, down): 4.079E+03 4.079E+03 total cpu time spent up to now is 54023.0 secs total energy = 269057.12011338 Ry estimated scf accuracy < 4611160.07655453 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 36 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.4 negative rho (up, down): 4.091E+03 4.091E+03 total cpu time spent up to now is 55067.1 secs total energy = 251644.61734672 Ry estimated scf accuracy < 4619136.39862861 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 0.13 Bohr mag/cell iteration # 37 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.3 negative rho (up, down): 4.077E+03 4.077E+03 total cpu time spent up to now is 56174.8 secs total energy = 270140.92761635 Ry estimated scf accuracy < 4611281.24791806 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 38 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.1 negative rho (up, down): 4.092E+03 4.092E+03 total cpu time spent up to now is 57228.6 secs total energy = 251127.60243219 Ry estimated scf accuracy < 4620203.30606639 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 0.20 Bohr mag/cell iteration # 39 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.9 negative rho (up, down): 4.078E+03 4.078E+03 total cpu time spent up to now is 58345.4 secs total energy = 269633.57619402 Ry estimated scf accuracy < 4610762.01159878 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 40 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.7 negative rho (up, down): 4.094E+03 4.094E+03 total cpu time spent up to now is 59415.8 secs total energy = 250378.56014629 Ry estimated scf accuracy < 4619705.17180917 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.18 Bohr mag/cell iteration # 41 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.7 negative rho (up, down): 4.079E+03 4.079E+03 total cpu time spent up to now is 60520.9 secs total energy = 269114.02096259 Ry estimated scf accuracy < 4610013.73971682 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 42 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.7 negative rho (up, down): 4.092E+03 4.092E+03 total cpu time spent up to now is 61601.9 secs total energy = 251086.37158577 Ry estimated scf accuracy < 4619194.28372729 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.28 Bohr mag/cell iteration # 43 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 22.6 negative rho (up, down): 4.081E+03 4.081E+03 total cpu time spent up to now is 62720.5 secs total energy = 267767.31451841 Ry estimated scf accuracy < 4610722.81656721 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 0.10 Bohr mag/cell iteration # 44 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.4 negative rho (up, down): 4.101E+03 4.101E+03 total cpu time spent up to now is 63763.7 secs total energy = 245977.67855612 Ry estimated scf accuracy < 4617865.83426632 Ry total magnetization = -0.04 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 45 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 22.9 negative rho (up, down): 4.073E+03 4.073E+03 total cpu time spent up to now is 64904.8 secs total energy = 272549.24148295 Ry estimated scf accuracy < 4605624.09791748 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 46 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.2 negative rho (up, down): 4.088E+03 4.088E+03 total cpu time spent up to now is 65904.7 secs total energy = 253936.11704784 Ry estimated scf accuracy < 4622578.41137164 Ry total magnetization = -0.04 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 47 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 22.2 negative rho (up, down): 4.088E+03 4.088E+03 total cpu time spent up to now is 67040.1 secs total energy = 263441.26636635 Ry estimated scf accuracy < 4613568.22318979 Ry total magnetization = -0.05 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 48 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.8 negative rho (up, down): 4.088E+03 4.088E+03 total cpu time spent up to now is 68107.1 secs total energy = 253425.91857814 Ry estimated scf accuracy < 4613600.72460316 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 49 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.9 negative rho (up, down): 4.090E+03 4.090E+03 total cpu time spent up to now is 69199.9 secs total energy = 262290.89271584 Ry estimated scf accuracy < 4613072.43590419 Ry total magnetization = -0.04 Bohr mag/cell absolute magnetization = 0.10 Bohr mag/cell iteration # 50 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.4 negative rho (up, down): 4.101E+03 4.101E+03 total cpu time spent up to now is 70281.4 secs total energy = 246100.51759294 Ry estimated scf accuracy < 4612464.15226377 Ry total magnetization = -0.04 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 51 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.9 negative rho (up, down): 4.090E+03 4.090E+03 total cpu time spent up to now is 71390.5 secs total energy = 262193.96763856 Ry estimated scf accuracy < 4605756.84683535 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 52 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.1 negative rho (up, down): 4.087E+03 4.087E+03 total cpu time spent up to now is 72457.1 secs total energy = 254462.54670392 Ry estimated scf accuracy < 4612379.48138442 Ry total magnetization = -0.07 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 53 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.2 negative rho (up, down): 4.075E+03 4.075E+03 total cpu time spent up to now is 73603.7 secs total energy = 271408.57772915 Ry estimated scf accuracy < 4614113.43234214 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 54 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.4 negative rho (up, down): 4.092E+03 4.092E+03 total cpu time spent up to now is 74665.6 secs total energy = 251211.30889456 Ry estimated scf accuracy < 4621441.66864357 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.13 Bohr mag/cell iteration # 55 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.9 negative rho (up, down): 4.077E+03 4.077E+03 total cpu time spent up to now is 75773.7 secs total energy = 270360.06363986 Ry estimated scf accuracy < 4610846.85911228 Ry total magnetization = -0.04 Bohr mag/cell absolute magnetization = 0.14 Bohr mag/cell iteration # 56 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 20.9 negative rho (up, down): 4.089E+03 4.089E+03 total cpu time spent up to now is 76838.2 secs total energy = 253201.21209188 Ry estimated scf accuracy < 4620416.74383781 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.14 Bohr mag/cell iteration # 57 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.2 negative rho (up, down): 4.081E+03 4.081E+03 total cpu time spent up to now is 77984.3 secs total energy = 267758.34444351 Ry estimated scf accuracy < 4612837.43913356 Ry total magnetization = -0.05 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 58 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.5 negative rho (up, down): 4.097E+03 4.097E+03 total cpu time spent up to now is 79052.7 secs total energy = 248421.22182283 Ry estimated scf accuracy < 4617852.63493976 Ry total magnetization = -0.05 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 59 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.6 negative rho (up, down): 4.073E+03 4.073E+03 total cpu time spent up to now is 80210.9 secs total energy = 272434.03582709 Ry estimated scf accuracy < 4608062.93299429 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 60 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 20.9 negative rho (up, down): 4.090E+03 4.090E+03 total cpu time spent up to now is 81254.1 secs total energy = 252721.49481481 Ry estimated scf accuracy < 4622460.54229146 Ry total magnetization = -0.06 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 61 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.3 negative rho (up, down): 4.071E+03 4.071E+03 total cpu time spent up to now is 82353.7 secs total energy = 273689.17721109 Ry estimated scf accuracy < 4612353.17768310 Ry total magnetization = -0.04 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 62 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.0 negative rho (up, down): 4.098E+03 4.098E+03 total cpu time spent up to now is 83370.9 secs total energy = 247992.58834039 Ry estimated scf accuracy < 4623689.89746993 Ry total magnetization = -0.06 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 63 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.7 negative rho (up, down): 4.053E+03 4.053E+03 total cpu time spent up to now is 84482.5 secs total energy = 284719.99929715 Ry estimated scf accuracy < 4607625.15715210 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 64 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 20.5 negative rho (up, down): 4.133E+03 4.133E+03 total cpu time spent up to now is 85478.4 secs total energy = 227102.33326146 Ry estimated scf accuracy < 4634504.69976188 Ry total magnetization = -0.05 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 65 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.7 negative rho (up, down): 4.082E+03 4.082E+03 total cpu time spent up to now is 86541.6 secs total energy = 266529.28234536 Ry estimated scf accuracy < 4586881.27070837 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 66 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.9 negative rho (up, down): 4.089E+03 4.089E+03 total cpu time spent up to now is 87609.8 secs total energy = 253078.09686622 Ry estimated scf accuracy < 4616698.69238618 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 0.14 Bohr mag/cell iteration # 67 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.4 negative rho (up, down): 4.097E+03 4.097E+03 total cpu time spent up to now is 88681.2 secs total energy = 257697.77563393 Ry estimated scf accuracy < 4612706.66978814 Ry total magnetization = -0.09 Bohr mag/cell absolute magnetization = 0.18 Bohr mag/cell iteration # 68 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.3 negative rho (up, down): 4.095E+03 4.095E+03 total cpu time spent up to now is 89715.1 secs total energy = 249389.08516994 Ry estimated scf accuracy < 4607947.56503012 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 69 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 23.6 negative rho (up, down): 4.079E+03 4.079E+03 total cpu time spent up to now is 90827.3 secs total energy = 269058.69339533 Ry estimated scf accuracy < 4609041.54204322 Ry total magnetization = -0.04 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 70 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.6 negative rho (up, down): 4.084E+03 4.084E+03 total cpu time spent up to now is 91877.2 secs total energy = 256173.24512661 Ry estimated scf accuracy < 4619137.77801899 Ry total magnetization = -0.05 Bohr mag/cell absolute magnetization = 0.08 Bohr mag/cell iteration # 71 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.9 negative rho (up, down): 4.080E+03 4.080E+03 total cpu time spent up to now is 92946.5 secs total energy = 268140.13465681 Ry estimated scf accuracy < 4615817.84995593 Ry total magnetization = -0.04 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 72 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.9 negative rho (up, down): 4.091E+03 4.091E+03 total cpu time spent up to now is 94036.6 secs total energy = 252066.58402716 Ry estimated scf accuracy < 4618225.00268408 Ry total magnetization = 0.02 Bohr mag/cell absolute magnetization = 0.16 Bohr mag/cell iteration # 73 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.0 negative rho (up, down): 4.068E+03 4.068E+03 total cpu time spent up to now is 95118.7 secs total energy = 275262.16877657 Ry estimated scf accuracy < 4611707.36969702 Ry total magnetization = -0.05 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 74 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 20.7 negative rho (up, down): 4.111E+03 4.111E+03 total cpu time spent up to now is 96129.9 secs total energy = 239995.63767584 Ry estimated scf accuracy < 4625233.84474585 Ry total magnetization = -0.06 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 75 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.0 negative rho (up, down): 4.066E+03 4.066E+03 total cpu time spent up to now is 97194.5 secs total energy = 276727.81018049 Ry estimated scf accuracy < 4599659.74457805 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 76 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 20.7 negative rho (up, down): 4.092E+03 4.092E+03 total cpu time spent up to now is 98204.6 secs total energy = 251168.16832650 Ry estimated scf accuracy < 4626696.54598875 Ry total magnetization = -0.07 Bohr mag/cell absolute magnetization = 0.14 Bohr mag/cell iteration # 77 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 22.3 negative rho (up, down): 4.075E+03 4.075E+03 total cpu time spent up to now is 99313.1 secs total energy = 271046.99488664 Ry estimated scf accuracy < 4610788.01680077 Ry total magnetization = -0.04 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 78 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.6 negative rho (up, down): 4.094E+03 4.094E+03 total cpu time spent up to now is 100373.2 secs total energy = 250379.50768392 Ry estimated scf accuracy < 4621099.83103763 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.21 Bohr mag/cell iteration # 79 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 21.8 negative rho (up, down): 4.069E+03 4.069E+03 total cpu time spent up to now is 101502.9 secs total energy = 275031.94517720 Ry estimated scf accuracy < 4610010.04573931 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 0.07 Bohr mag/cell iteration # 80 ecut= 60.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.90E-04, avg # of iterations = 20.6 negative rho (up, down): 4.093E+03 4.093E+03 total cpu time spent up to now is 102508.1 secs total energy = 250859.03039517 Ry estimated scf accuracy < 4625014.03618205 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell End of self-consistent calculation convergence NOT achieved after 80 iterations: stopping Writing config to output data dir /home/hyuzunok/hyux/LaMnO3/LaMnO3.save/ : XML data file, charge density init_run : 158.29s CPU 160.32s WALL ( 1 calls) electrons : 101681.25s CPU 102346.67s WALL ( 1 calls) Called by init_run: wfcinit : 149.90s CPU 151.20s WALL ( 1 calls) potinit : 0.88s CPU 0.94s WALL ( 1 calls) hinit0 : 1.07s CPU 1.19s WALL ( 1 calls) Called by electrons: c_bands : 98261.71s CPU 98840.35s WALL ( 80 calls) sum_band : 2908.36s CPU 2961.83s WALL ( 80 calls) v_of_rho : 29.29s CPU 31.04s WALL ( 81 calls) newd : 478.05s CPU 509.07s WALL ( 81 calls) mix_rho : 6.98s CPU 7.65s WALL ( 80 calls) Called by c_bands: init_us_2 : 35.81s CPU 36.61s WALL ( 3220 calls) init_us_2:cp : 35.76s CPU 36.59s WALL ( 3220 calls) cegterg : 98087.60s CPU 98661.51s WALL ( 2789 calls) Called by *egterg: cdiaghg : 13840.03s CPU 14050.76s WALL ( 39842 calls) h_psi : 31021.21s CPU 31190.46s WALL ( 39862 calls) s_psi : 11552.29s CPU 11584.61s WALL ( 39862 calls) g_psi : 60.35s CPU 60.67s WALL ( 37053 calls) Called by h_psi: h_psi:calbec : 11848.93s CPU 11910.22s WALL ( 39862 calls) vloc_psi : 7509.98s CPU 7584.35s WALL ( 39862 calls) add_vuspsi : 11604.69s CPU 11636.92s WALL ( 39862 calls) General routines calbec : 13320.16s CPU 13387.69s WALL ( 41462 calls) fft : 19.09s CPU 20.53s WALL ( 2023 calls) ffts : 0.90s CPU 0.94s WALL ( 322 calls) fftw : 5421.96s CPU 5459.69s WALL ( 5750264 calls) interpolate : 2.30s CPU 2.45s WALL ( 162 calls) davcio : 0.01s CPU 0.36s WALL ( 38 calls) Parallel routines PWSCF : 1d 4h17m CPU 1d 4h28m WALL This run was terminated on: 20:32: 4 12Oct2024 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL