Program PWSCF v.7.3.1 starts on 2Oct2024 at 11: 8:42 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 & OpenMP), running on 64 processor cores Number of MPI processes: 64 Threads/MPI process: 1 MPI processes distributed on 1 nodes 243501 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 C.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized R & G space division: proc/nbgrp/npool/nimage = 64 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 8* 8 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 36 10 23196 5866 888 Max 91 38 11 23217 5877 911 Sum 5773 2335 661 1485181 375801 57299 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 14.4913 a.u. unit-cell volume = 10997.5058 (a.u.)^3 number of atoms/cell = 57 number of atomic types = 3 number of electrons = 611.00 number of Kohn-Sham states= 1000 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.1000 number of iterations used = 8 local-TF mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 1.0E-03 Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) nstep = 1000 Effective Screening Medium Method ================================= Boundary Conditions: Vacuum-Slab-Metal total charge in unit cell = -1.0000 grid points for fit at edges = 4 celldm(1)= 14.491346 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.172895 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.239642 ) PseudoPot. # 1 for C read from file: /home/tanay11/scratch/qe/Cu_charge_test/pseudo/C.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: de42a9c63963d1dbc0cd3c66b74ae98e Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /home/tanay11/scratch/qe/Cu_charge_test/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: fe769b0ab65dca5f3352e2411ad4c6f8 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /home/tanay11/scratch/qe/Cu_charge_test/pseudo/O.pbe-kjpaw.UPF MD5 check sum: c7f41d994d4e90c1781f5cd713c45011 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL 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 C 4.00 12.01070 C ( 1.00) Cu 11.00 63.54600 Cu( 1.00) O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization C 0.500 Cu 0.000 O 0.000 No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.1666665 0.0962249 0.0735842 ) 2 Cu tau( 2) = ( 0.5000005 0.0962249 0.0735842 ) 3 Cu tau( 3) = ( 0.8333335 0.0962249 0.0735842 ) 4 Cu tau( 4) = ( 0.0000000 0.3848998 0.0735842 ) 5 Cu tau( 5) = ( 0.3333340 0.3848998 0.0735842 ) 6 Cu tau( 6) = ( 0.6666670 0.3848998 0.0735842 ) 7 Cu tau( 7) = ( -0.1666670 0.6735755 0.0735842 ) 8 Cu tau( 8) = ( 0.1666670 0.6735755 0.0735842 ) 9 Cu tau( 9) = ( 0.5000000 0.6735755 0.0735842 ) 10 Cu tau( 10) = ( 0.0000000 0.1924499 0.3457529 ) 11 Cu tau( 11) = ( 0.3333330 0.1924499 0.3457529 ) 12 Cu tau( 12) = ( 0.6666670 0.1924499 0.3457529 ) 13 Cu tau( 13) = ( -0.1666670 0.4811256 0.3457529 ) 14 Cu tau( 14) = ( 0.1666660 0.4811256 0.3457529 ) 15 Cu tau( 15) = ( 0.5000000 0.4811256 0.3457529 ) 16 Cu tau( 16) = ( -0.3333335 0.7698004 0.3457529 ) 17 Cu tau( 17) = ( -0.0000005 0.7698004 0.3457529 ) 18 Cu tau( 18) = ( 0.3333335 0.7698004 0.3457529 ) 19 Cu tau( 19) = ( 0.0000000 0.0000000 0.6179174 ) 20 Cu tau( 20) = ( 0.3333330 0.0000000 0.6179174 ) 21 Cu tau( 21) = ( 0.6666670 0.0000000 0.6179174 ) 22 Cu tau( 22) = ( 0.8333335 0.2886748 0.6179174 ) 23 Cu tau( 23) = ( 0.1666665 0.2886748 0.6179174 ) 24 Cu tau( 24) = ( 0.5000005 0.2886748 0.6179174 ) 25 Cu tau( 25) = ( 0.6666665 0.5773505 0.6179174 ) 26 Cu tau( 26) = ( -0.0000005 0.5773505 0.6179174 ) 27 Cu tau( 27) = ( 0.3333335 0.5773505 0.6179174 ) 28 Cu tau( 28) = ( 0.1666665 0.0962249 0.8900820 ) 29 Cu tau( 29) = ( 0.5000005 0.0962249 0.8900820 ) 30 Cu tau( 30) = ( 0.8333335 0.0962249 0.8900820 ) 31 Cu tau( 31) = ( 0.0000000 0.3848998 0.8900820 ) 32 Cu tau( 32) = ( 0.3333340 0.3848998 0.8900820 ) 33 Cu tau( 33) = ( 0.6666670 0.3848998 0.8900820 ) 34 Cu tau( 34) = ( -0.1666670 0.6735755 0.8900820 ) 35 Cu tau( 35) = ( 0.1666670 0.6735755 0.8900820 ) 36 Cu tau( 36) = ( 0.5000000 0.6735755 0.8900820 ) 37 Cu tau( 37) = ( 0.0000000 0.1924499 1.1622465 ) 38 Cu tau( 38) = ( 0.3333330 0.1924499 1.1622465 ) 39 Cu tau( 39) = ( 0.6666670 0.1924499 1.1622465 ) 40 Cu tau( 40) = ( -0.1666670 0.4811256 1.1622465 ) 41 Cu tau( 41) = ( 0.1666660 0.4811256 1.1622465 ) 42 Cu tau( 42) = ( 0.5000000 0.4811256 1.1622465 ) 43 Cu tau( 43) = ( -0.3333335 0.7698004 1.1622465 ) 44 Cu tau( 44) = ( -0.0000005 0.7698004 1.1622465 ) 45 Cu tau( 45) = ( 0.3333335 0.7698004 1.1622465 ) 46 Cu tau( 46) = ( 1.0000000 0.0000000 1.4344152 ) 47 Cu tau( 47) = ( 0.3333330 0.0000000 1.4344152 ) 48 Cu tau( 48) = ( 0.6666670 0.0000000 1.4344152 ) 49 Cu tau( 49) = ( -0.1666665 0.2886748 1.4344152 ) 50 Cu tau( 50) = ( 0.1666665 0.2886748 1.4344152 ) 51 Cu tau( 51) = ( 0.5000005 0.2886748 1.4344152 ) 52 Cu tau( 52) = ( -0.3333335 0.5773505 1.4344152 ) 53 Cu tau( 53) = ( -0.0000005 0.5773505 1.4344152 ) 54 Cu tau( 54) = ( 0.3333335 0.5773505 1.4344152 ) 55 C tau( 55) = ( 0.1667005 0.4811455 1.7842365 ) 56 O tau( 56) = ( 0.1667350 0.4811689 1.9384473 ) 57 O tau( 57) = ( 0.1666660 0.4811256 1.6300196 ) -------------------------------------------- DFT-D3 Dispersion Correction (3-body terms): -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 C 0.000 98.23 C 0.987 86.49 C 1.998 58.72 C 2.999 51.56 C 3.984 36.41 O 0.000 31.01 O 0.993 25.63 O 1.989 20.74 Cu 0.000 674.36 Cu 0.958 349.99 Values used: atom Coordination number R0_AB[au] C6 C8 Cu 6.414 3.119 349.99 28675.33 Cu 6.414 3.119 349.99 28675.33 Cu 6.414 3.119 349.99 28675.33 Cu 6.414 3.119 349.99 28675.33 Cu 6.414 3.119 349.99 28675.33 Cu 6.414 3.119 349.99 28675.33 Cu 6.414 3.119 349.99 28675.33 Cu 6.414 3.119 349.99 28675.33 Cu 6.414 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.594 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.587 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 8.585 3.119 349.99 28675.33 Cu 6.416 3.119 349.99 28675.33 Cu 6.416 3.119 349.99 28675.33 Cu 6.420 3.119 349.99 28675.33 Cu 6.420 3.119 349.99 28675.33 Cu 7.090 3.119 349.99 28675.33 Cu 6.420 3.119 349.99 28675.33 Cu 6.416 3.119 349.99 28675.33 Cu 7.090 3.119 349.99 28675.33 Cu 7.090 3.119 349.99 28675.33 C 2.080 2.750 58.67 1696.97 O 1.014 2.345 25.60 516.58 O 2.988 2.345 20.74 418.58 Molecular C6 ( Ry / a.u.^6 ) = 1053241.89 Crystallographic axes site n. atom positions (cryst. coord.) 1 Cu tau( 1) = ( 0.2222220 0.1111110 0.0176339 ) 2 Cu tau( 2) = ( 0.5555560 0.1111110 0.0176339 ) 3 Cu tau( 3) = ( 0.8888890 0.1111110 0.0176339 ) 4 Cu tau( 4) = ( 0.2222220 0.4444440 0.0176339 ) 5 Cu tau( 5) = ( 0.5555560 0.4444440 0.0176339 ) 6 Cu tau( 6) = ( 0.8888890 0.4444440 0.0176339 ) 7 Cu tau( 7) = ( 0.2222220 0.7777780 0.0176339 ) 8 Cu tau( 8) = ( 0.5555560 0.7777780 0.0176339 ) 9 Cu tau( 9) = ( 0.8888890 0.7777780 0.0176339 ) 10 Cu tau( 10) = ( 0.1111110 0.2222220 0.0828569 ) 11 Cu tau( 11) = ( 0.4444440 0.2222220 0.0828569 ) 12 Cu tau( 12) = ( 0.7777780 0.2222220 0.0828569 ) 13 Cu tau( 13) = ( 0.1111110 0.5555560 0.0828569 ) 14 Cu tau( 14) = ( 0.4444440 0.5555560 0.0828569 ) 15 Cu tau( 15) = ( 0.7777780 0.5555560 0.0828569 ) 16 Cu tau( 16) = ( 0.1111110 0.8888890 0.0828569 ) 17 Cu tau( 17) = ( 0.4444440 0.8888890 0.0828569 ) 18 Cu tau( 18) = ( 0.7777780 0.8888890 0.0828569 ) 19 Cu tau( 19) = ( 0.0000000 0.0000000 0.1480789 ) 20 Cu tau( 20) = ( 0.3333330 0.0000000 0.1480789 ) 21 Cu tau( 21) = ( 0.6666670 0.0000000 0.1480789 ) 22 Cu tau( 22) = ( 1.0000000 0.3333330 0.1480789 ) 23 Cu tau( 23) = ( 0.3333330 0.3333330 0.1480789 ) 24 Cu tau( 24) = ( 0.6666670 0.3333330 0.1480789 ) 25 Cu tau( 25) = ( 1.0000000 0.6666670 0.1480789 ) 26 Cu tau( 26) = ( 0.3333330 0.6666670 0.1480789 ) 27 Cu tau( 27) = ( 0.6666670 0.6666670 0.1480789 ) 28 Cu tau( 28) = ( 0.2222220 0.1111110 0.2133009 ) 29 Cu tau( 29) = ( 0.5555560 0.1111110 0.2133009 ) 30 Cu tau( 30) = ( 0.8888890 0.1111110 0.2133009 ) 31 Cu tau( 31) = ( 0.2222220 0.4444440 0.2133009 ) 32 Cu tau( 32) = ( 0.5555560 0.4444440 0.2133009 ) 33 Cu tau( 33) = ( 0.8888890 0.4444440 0.2133009 ) 34 Cu tau( 34) = ( 0.2222220 0.7777780 0.2133009 ) 35 Cu tau( 35) = ( 0.5555560 0.7777780 0.2133009 ) 36 Cu tau( 36) = ( 0.8888890 0.7777780 0.2133009 ) 37 Cu tau( 37) = ( 0.1111110 0.2222220 0.2785229 ) 38 Cu tau( 38) = ( 0.4444440 0.2222220 0.2785229 ) 39 Cu tau( 39) = ( 0.7777780 0.2222220 0.2785229 ) 40 Cu tau( 40) = ( 0.1111110 0.5555560 0.2785229 ) 41 Cu tau( 41) = ( 0.4444440 0.5555560 0.2785229 ) 42 Cu tau( 42) = ( 0.7777780 0.5555560 0.2785229 ) 43 Cu tau( 43) = ( 0.1111110 0.8888890 0.2785229 ) 44 Cu tau( 44) = ( 0.4444440 0.8888890 0.2785229 ) 45 Cu tau( 45) = ( 0.7777780 0.8888890 0.2785229 ) 46 Cu tau( 46) = ( 1.0000000 0.0000000 0.3437459 ) 47 Cu tau( 47) = ( 0.3333330 0.0000000 0.3437459 ) 48 Cu tau( 48) = ( 0.6666670 0.0000000 0.3437459 ) 49 Cu tau( 49) = ( 0.0000000 0.3333330 0.3437459 ) 50 Cu tau( 50) = ( 0.3333330 0.3333330 0.3437459 ) 51 Cu tau( 51) = ( 0.6666670 0.3333330 0.3437459 ) 52 Cu tau( 52) = ( 0.0000000 0.6666670 0.3437459 ) 53 Cu tau( 53) = ( 0.3333330 0.6666670 0.3437459 ) 54 Cu tau( 54) = ( 0.6666670 0.6666670 0.3437459 ) 55 C tau( 55) = ( 0.4444900 0.5555790 0.4275777 ) 56 O tau( 56) = ( 0.4445380 0.5556060 0.4645330 ) 57 O tau( 57) = ( 0.4444440 0.5555560 0.3906209 ) number of k points= 4 Methfessel-Paxton smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000 k( 3) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.2500000 k( 4) = ( -0.5000000 -0.8660254 0.0000000), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 3) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 4) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 Dense grid: 1485181 G-vectors FFT dimensions: ( 96, 96, 400) Smooth grid: 375801 G-vectors FFT dimensions: ( 60, 60, 243) Dynamical RAM for wfc: 11.20 MB Dynamical RAM for wfc (w. buffer): 100.80 MB Dynamical RAM for str. fact: 1.06 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 11.16 MB Dynamical RAM for qrad: 4.82 MB Dynamical RAM for rho,v,vnew: 5.08 MB Dynamical RAM for rhoin: 1.69 MB Dynamical RAM for rho*nmix: 11.33 MB Dynamical RAM for G-vectors: 1.37 MB Dynamical RAM for h,s,v(r/c): 0.72 MB Dynamical RAM for : 15.20 MB Dynamical RAM for wfcinit/wfcrot: 45.30 MB Dynamical RAM for addusdens: 85.31 MB Dynamical RAM for addusforce: 123.25 MB Dynamical RAM for addusstress: 71.68 MB Estimated static dynamical RAM per process > 130.34 MB Estimated max dynamical RAM per process > 264.92 MB Estimated total dynamical RAM > 16.56 GB Generating pointlists ... new r_m : 0.0636 (alat units) 0.9218 (a.u.) for type 1 new r_m : 0.1132 (alat units) 1.6403 (a.u.) for type 2 new r_m : 0.0636 (alat units) 0.9218 (a.u.) for type 3 Initial potential from superposition of free atoms starting charge 609.9850, renormalised to 611.0000 negative rho (up, down): 1.782E-03 1.808E-03 Starting wfcs are 498 randomized atomic wfcs + 502 random wfcs Checking if some PAW data can be deallocated... PAW data deallocated on 63 nodes for type: 1 PAW data deallocated on 3 nodes for type: 2 PAW data deallocated on 62 nodes for type: 3 total cpu time spent up to now is 19.2 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 320 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 232909 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 7.4 negative rho (up, down): 3.502E-01 3.440E-01 total cpu time spent up to now is 1000.9 secs total energy = -11376.45054014 Ry estimated scf accuracy < 12419.59965453 Ry total magnetization = -1.55 Bohr mag/cell absolute magnetization = 4.22 Bohr mag/cell iteration # 2 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 380 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 231295 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 5.4 negative rho (up, down): 2.795E-01 2.807E-01 total cpu time spent up to now is 1594.4 secs total energy = -11045.89182636 Ry estimated scf accuracy < 47603.91865423 Ry total magnetization = 0.54 Bohr mag/cell absolute magnetization = 4.58 Bohr mag/cell iteration # 3 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 380 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 231448 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 4.2 negative rho (up, down): 3.996E-01 4.014E-01 total cpu time spent up to now is 2030.4 secs total energy = -11602.87278639 Ry estimated scf accuracy < 2123.91785396 Ry total magnetization = -0.39 Bohr mag/cell absolute magnetization = 1.60 Bohr mag/cell iteration # 4 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 380 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 231362 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.3 negative rho (up, down): 4.375E-01 4.378E-01 total cpu time spent up to now is 2341.3 secs total energy = -11628.45373535 Ry estimated scf accuracy < 240.36270911 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 0.87 Bohr mag/cell iteration # 5 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 382 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 231283 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 4.047E-01 4.178E-01 total cpu time spent up to now is 2614.7 secs total energy = -11627.05984421 Ry estimated scf accuracy < 84.61031052 Ry total magnetization = 1.65 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 6 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 386 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 231204 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 4.033E-01 4.192E-01 total cpu time spent up to now is 2888.0 secs total energy = -11627.11973668 Ry estimated scf accuracy < 271.08359677 Ry total magnetization = 0.63 Bohr mag/cell absolute magnetization = 1.06 Bohr mag/cell iteration # 7 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 391 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 231115 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 4.007E-01 4.173E-01 total cpu time spent up to now is 3161.3 secs total energy = -11626.74186338 Ry estimated scf accuracy < 261.17947391 Ry total magnetization = 0.86 Bohr mag/cell absolute magnetization = 1.44 Bohr mag/cell iteration # 8 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 394 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 231043 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.953E-01 4.130E-01 total cpu time spent up to now is 3434.1 secs total energy = -11626.10948708 Ry estimated scf accuracy < 229.94692648 Ry total magnetization = 1.87 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 9 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 396 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230976 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.995E-01 4.172E-01 total cpu time spent up to now is 3706.4 secs total energy = -11626.33969369 Ry estimated scf accuracy < 228.95571080 Ry total magnetization = 1.86 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 10 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 399 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230896 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 4.158E-01 4.295E-01 total cpu time spent up to now is 3980.2 secs total energy = -11629.06313926 Ry estimated scf accuracy < 227.37371247 Ry total magnetization = 1.89 Bohr mag/cell absolute magnetization = 2.29 Bohr mag/cell iteration # 11 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 400 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230870 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.930E-01 4.079E-01 total cpu time spent up to now is 4253.5 secs total energy = -11628.11609493 Ry estimated scf accuracy < 216.18316095 Ry total magnetization = 0.71 Bohr mag/cell absolute magnetization = 1.20 Bohr mag/cell iteration # 12 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 400 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230872 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.481E-01 3.659E-01 total cpu time spent up to now is 4526.5 secs total energy = -11626.65554750 Ry estimated scf accuracy < 288.51882464 Ry total magnetization = 0.23 Bohr mag/cell absolute magnetization = 0.83 Bohr mag/cell iteration # 13 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 401 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230869 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.820E-01 4.020E-01 total cpu time spent up to now is 4799.7 secs total energy = -11624.84108776 Ry estimated scf accuracy < 205.23958425 Ry total magnetization = 1.85 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration # 14 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 402 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230874 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 6.189E-01 6.360E-01 total cpu time spent up to now is 5073.0 secs total energy = -11626.37954278 Ry estimated scf accuracy < 182.21267878 Ry total magnetization = 1.70 Bohr mag/cell absolute magnetization = 2.18 Bohr mag/cell iteration # 15 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 403 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230877 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.213E-01 5.527E-01 total cpu time spent up to now is 5346.2 secs total energy = -11628.50155779 Ry estimated scf accuracy < 767.66728178 Ry total magnetization = 0.12 Bohr mag/cell absolute magnetization = 1.09 Bohr mag/cell iteration # 16 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 403 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230875 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 6.615E-01 6.876E-01 total cpu time spent up to now is 5620.1 secs total energy = -11631.34815368 Ry estimated scf accuracy < 860.53457150 Ry total magnetization = 0.65 Bohr mag/cell absolute magnetization = 1.41 Bohr mag/cell iteration # 17 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 404 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230887 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 6.122E-01 6.417E-01 total cpu time spent up to now is 5893.7 secs total energy = -11630.50929305 Ry estimated scf accuracy < 711.78210929 Ry total magnetization = 0.24 Bohr mag/cell absolute magnetization = 1.05 Bohr mag/cell iteration # 18 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 404 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230884 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 7.087E-01 7.648E-01 total cpu time spent up to now is 6166.8 secs total energy = -11631.40609905 Ry estimated scf accuracy < 781.60131674 Ry total magnetization = 0.43 Bohr mag/cell absolute magnetization = 1.34 Bohr mag/cell iteration # 19 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 404 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230890 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 7.979E-01 8.119E-01 total cpu time spent up to now is 6440.1 secs total energy = -11631.32831825 Ry estimated scf accuracy < 752.49460553 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 1.57 Bohr mag/cell iteration # 20 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 404 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230892 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.219E+00 1.235E+00 total cpu time spent up to now is 6711.1 secs total energy = -11634.20587641 Ry estimated scf accuracy < 614.48183189 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell iteration # 21 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 405 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230896 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 9.845E-01 1.029E+00 total cpu time spent up to now is 6980.9 secs total energy = -11671.51823751 Ry estimated scf accuracy < 531.55066580 Ry total magnetization = 0.35 Bohr mag/cell absolute magnetization = 1.78 Bohr mag/cell iteration # 22 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 405 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230894 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.8 negative rho (up, down): 9.495E-01 9.909E-01 total cpu time spent up to now is 7370.6 secs total energy = -11858.17175543 Ry estimated scf accuracy < 39387.12675444 Ry total magnetization = 0.41 Bohr mag/cell absolute magnetization = 2.97 Bohr mag/cell iteration # 23 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 405 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230883 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 2.315E+00 2.635E+00 total cpu time spent up to now is 7654.0 secs total energy = -12644.71236783 Ry estimated scf accuracy < 39077.37214705 Ry total magnetization = 1.46 Bohr mag/cell absolute magnetization = 2.82 Bohr mag/cell iteration # 24 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 405 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230894 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 1.380E+00 1.450E+00 total cpu time spent up to now is 8081.8 secs total energy = -11712.02793963 Ry estimated scf accuracy < 192100.53716744 Ry total magnetization = -0.36 Bohr mag/cell absolute magnetization = 3.90 Bohr mag/cell iteration # 25 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 405 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230887 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 1.155E+00 1.133E+00 total cpu time spent up to now is 8363.1 secs total energy = -11403.30182884 Ry estimated scf accuracy < 60036.84523018 Ry total magnetization = 0.57 Bohr mag/cell absolute magnetization = 2.74 Bohr mag/cell iteration # 26 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 408 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230890 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 1.276E+00 1.212E+00 total cpu time spent up to now is 8649.4 secs total energy = -11681.24823607 Ry estimated scf accuracy < 1319.98555692 Ry total magnetization = -0.27 Bohr mag/cell absolute magnetization = 2.22 Bohr mag/cell iteration # 27 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 408 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230908 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 1.414E+00 1.327E+00 total cpu time spent up to now is 8930.4 secs total energy = -11706.86102940 Ry estimated scf accuracy < 4318.28654906 Ry total magnetization = -0.32 Bohr mag/cell absolute magnetization = 3.32 Bohr mag/cell iteration # 28 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 408 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230909 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.435E+00 1.348E+00 total cpu time spent up to now is 9200.5 secs total energy = -11713.00825133 Ry estimated scf accuracy < 6466.76653884 Ry total magnetization = 0.41 Bohr mag/cell absolute magnetization = 3.23 Bohr mag/cell iteration # 29 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 408 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230904 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.378E+00 1.285E+00 total cpu time spent up to now is 9471.0 secs total energy = -11705.96404382 Ry estimated scf accuracy < 6555.16291057 Ry total magnetization = 0.38 Bohr mag/cell absolute magnetization = 3.32 Bohr mag/cell iteration # 30 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 408 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230912 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.338E+00 1.230E+00 total cpu time spent up to now is 9743.3 secs total energy = -11710.26896029 Ry estimated scf accuracy < 6386.56043586 Ry total magnetization = 0.37 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell iteration # 31 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 408 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230912 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 7.765E-01 7.790E-01 total cpu time spent up to now is 10013.2 secs total energy = -11552.45027593 Ry estimated scf accuracy < 6787.17246028 Ry total magnetization = 0.48 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell iteration # 32 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 408 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230920 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.3 negative rho (up, down): 6.602E-01 6.672E-01 total cpu time spent up to now is 10325.9 secs total energy = -11624.16630180 Ry estimated scf accuracy < 304.78372435 Ry total magnetization = 0.10 Bohr mag/cell absolute magnetization = 1.44 Bohr mag/cell iteration # 33 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 408 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230917 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.3 negative rho (up, down): 1.054E+00 1.027E+00 total cpu time spent up to now is 10634.4 secs total energy = -11636.09585994 Ry estimated scf accuracy < 608.95978770 Ry total magnetization = -0.64 Bohr mag/cell absolute magnetization = 1.76 Bohr mag/cell iteration # 34 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 408 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230920 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 1.121E+00 1.100E+00 total cpu time spent up to now is 10920.3 secs total energy = -11640.17590668 Ry estimated scf accuracy < 344.75720981 Ry total magnetization = -0.97 Bohr mag/cell absolute magnetization = 2.56 Bohr mag/cell iteration # 35 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 408 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230923 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.416E+00 1.441E+00 total cpu time spent up to now is 11191.7 secs total energy = -11651.02844565 Ry estimated scf accuracy < 364.12320052 Ry total magnetization = 0.27 Bohr mag/cell absolute magnetization = 2.61 Bohr mag/cell iteration # 36 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 408 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230924 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.113E+00 1.093E+00 total cpu time spent up to now is 11463.5 secs total energy = -11641.65577545 Ry estimated scf accuracy < 564.03578024 Ry total magnetization = -1.55 Bohr mag/cell absolute magnetization = 4.28 Bohr mag/cell iteration # 37 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 408 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230928 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 9.164E-01 8.840E-01 total cpu time spent up to now is 11735.2 secs total energy = -11632.50738320 Ry estimated scf accuracy < 514.35582218 Ry total magnetization = -1.76 Bohr mag/cell absolute magnetization = 3.10 Bohr mag/cell iteration # 38 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 409 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230930 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 9.418E-01 8.964E-01 total cpu time spent up to now is 12006.5 secs total energy = -11631.91181115 Ry estimated scf accuracy < 416.95430319 Ry total magnetization = 0.15 Bohr mag/cell absolute magnetization = 1.47 Bohr mag/cell iteration # 39 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 410 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230932 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.010E+00 9.681E-01 total cpu time spent up to now is 12277.6 secs total energy = -11632.90426503 Ry estimated scf accuracy < 340.69209831 Ry total magnetization = 0.56 Bohr mag/cell absolute magnetization = 1.25 Bohr mag/cell iteration # 40 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 410 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230935 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.090E+00 1.011E+00 total cpu time spent up to now is 12548.9 secs total energy = -11637.48489859 Ry estimated scf accuracy < 340.12244556 Ry total magnetization = 1.21 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 41 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 410 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230941 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 8.020E-01 7.621E-01 total cpu time spent up to now is 12821.7 secs total energy = -11631.81765518 Ry estimated scf accuracy < 702.09395616 Ry total magnetization = 0.38 Bohr mag/cell absolute magnetization = 1.99 Bohr mag/cell iteration # 42 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 410 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230944 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 6.029E-01 6.109E-01 total cpu time spent up to now is 13093.1 secs total energy = -11630.03171152 Ry estimated scf accuracy < 458.63244656 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 1.00 Bohr mag/cell iteration # 43 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 410 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230954 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.065E-01 5.437E-01 total cpu time spent up to now is 13364.4 secs total energy = -11633.01828530 Ry estimated scf accuracy < 416.93524441 Ry total magnetization = -1.70 Bohr mag/cell absolute magnetization = 2.41 Bohr mag/cell iteration # 44 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 411 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230959 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.073E-01 6.043E-01 total cpu time spent up to now is 13635.3 secs total energy = -11647.91066503 Ry estimated scf accuracy < 662.83069529 Ry total magnetization = -0.04 Bohr mag/cell absolute magnetization = 1.16 Bohr mag/cell iteration # 45 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 411 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230960 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.817E-01 6.858E-01 total cpu time spent up to now is 13905.4 secs total energy = -11671.96922942 Ry estimated scf accuracy < 2442.53306070 Ry total magnetization = 0.22 Bohr mag/cell absolute magnetization = 1.53 Bohr mag/cell iteration # 46 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 411 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230968 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.037E-01 5.860E-01 total cpu time spent up to now is 14176.7 secs total energy = -11648.67598934 Ry estimated scf accuracy < 3827.29005358 Ry total magnetization = 0.17 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 47 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 411 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230972 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 6.669E-01 6.691E-01 total cpu time spent up to now is 14447.9 secs total energy = -11639.27777080 Ry estimated scf accuracy < 2271.67140944 Ry total magnetization = -0.28 Bohr mag/cell absolute magnetization = 1.63 Bohr mag/cell iteration # 48 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 411 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230977 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.745E-01 6.295E-01 total cpu time spent up to now is 14719.1 secs total energy = -11631.78522366 Ry estimated scf accuracy < 1292.68732213 Ry total magnetization = 1.37 Bohr mag/cell absolute magnetization = 3.33 Bohr mag/cell iteration # 49 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 411 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230983 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 7.331E-01 8.824E-01 total cpu time spent up to now is 14990.4 secs total energy = -11633.09453479 Ry estimated scf accuracy < 695.19504087 Ry total magnetization = 2.60 Bohr mag/cell absolute magnetization = 3.73 Bohr mag/cell iteration # 50 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 411 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230981 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 8.327E-01 1.233E+00 total cpu time spent up to now is 15261.3 secs total energy = -11619.29369942 Ry estimated scf accuracy < 563.75997507 Ry total magnetization = 3.04 Bohr mag/cell absolute magnetization = 4.38 Bohr mag/cell iteration # 51 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 411 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230980 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.008E+00 1.511E+00 total cpu time spent up to now is 15532.5 secs total energy = -11629.91523595 Ry estimated scf accuracy < 179.82857706 Ry total magnetization = -0.36 Bohr mag/cell absolute magnetization = 2.08 Bohr mag/cell iteration # 52 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 412 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230981 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.051E-01 6.761E-01 total cpu time spent up to now is 15804.3 secs total energy = -11624.17638246 Ry estimated scf accuracy < 220.71610587 Ry total magnetization = 0.51 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 53 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 412 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230982 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.445E-01 6.753E-01 total cpu time spent up to now is 16075.8 secs total energy = -11629.04859106 Ry estimated scf accuracy < 201.34414588 Ry total magnetization = 1.85 Bohr mag/cell absolute magnetization = 2.59 Bohr mag/cell iteration # 54 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 412 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230979 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 6.742E-01 7.124E-01 total cpu time spent up to now is 16347.1 secs total energy = -11618.23936509 Ry estimated scf accuracy < 402.93341735 Ry total magnetization = -0.40 Bohr mag/cell absolute magnetization = 1.18 Bohr mag/cell iteration # 55 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230977 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 9.453E-01 1.333E+00 total cpu time spent up to now is 16618.1 secs total energy = -11614.41751217 Ry estimated scf accuracy < 161.48528207 Ry total magnetization = 2.05 Bohr mag/cell absolute magnetization = 2.64 Bohr mag/cell iteration # 56 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230981 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.199E+00 1.851E+00 total cpu time spent up to now is 16890.0 secs total energy = -11610.88695500 Ry estimated scf accuracy < 76.02473794 Ry total magnetization = 0.65 Bohr mag/cell absolute magnetization = 1.65 Bohr mag/cell iteration # 57 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230977 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.471E+00 2.406E+00 total cpu time spent up to now is 17162.3 secs total energy = -11607.62610418 Ry estimated scf accuracy < 35.48355702 Ry total magnetization = 0.33 Bohr mag/cell absolute magnetization = 1.68 Bohr mag/cell iteration # 58 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230978 MiB available memory on the node where the printing process lives ------------------ ethr = 5.81E-03, avg # of iterations = 3.0 negative rho (up, down): 1.543E+00 2.458E+00 total cpu time spent up to now is 17439.6 secs total energy = -11606.54803601 Ry estimated scf accuracy < 20.18280114 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 1.71 Bohr mag/cell iteration # 59 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230962 MiB available memory on the node where the printing process lives ------------------ ethr = 3.30E-03, avg # of iterations = 3.1 negative rho (up, down): 8.708E-01 9.609E-01 total cpu time spent up to now is 17728.9 secs total energy = -11614.53058704 Ry estimated scf accuracy < 13.02681987 Ry total magnetization = -0.10 Bohr mag/cell absolute magnetization = 1.75 Bohr mag/cell iteration # 60 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230970 MiB available memory on the node where the printing process lives ------------------ ethr = 2.13E-03, avg # of iterations = 3.1 negative rho (up, down): 5.216E-01 3.934E-01 total cpu time spent up to now is 18011.2 secs total energy = -11620.78757444 Ry estimated scf accuracy < 7.78305526 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 1.23 Bohr mag/cell iteration # 61 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230979 MiB available memory on the node where the printing process lives ------------------ ethr = 1.27E-03, avg # of iterations = 3.1 negative rho (up, down): 4.162E-01 3.002E-01 total cpu time spent up to now is 18297.5 secs total energy = -11623.27384421 Ry estimated scf accuracy < 5.52708844 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.74 Bohr mag/cell iteration # 62 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230972 MiB available memory on the node where the printing process lives ------------------ ethr = 9.05E-04, avg # of iterations = 3.2 negative rho (up, down): 3.585E-01 2.211E-01 total cpu time spent up to now is 18598.1 secs total energy = -11625.75897532 Ry estimated scf accuracy < 6.08038413 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.53 Bohr mag/cell iteration # 63 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230975 MiB available memory on the node where the printing process lives ------------------ ethr = 9.05E-04, avg # of iterations = 3.2 negative rho (up, down): 3.780E-01 1.873E-01 total cpu time spent up to now is 18901.2 secs total energy = -11625.75062605 Ry estimated scf accuracy < 7.03276262 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.32 Bohr mag/cell iteration # 64 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230974 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 9.05E-04, avg # of iterations = 3.4 negative rho (up, down): 3.822E-01 1.869E-01 total cpu time spent up to now is 19225.4 secs total energy = -11625.71643981 Ry estimated scf accuracy < 6.93275760 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 0.28 Bohr mag/cell iteration # 65 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230975 MiB available memory on the node where the printing process lives ------------------ ethr = 9.05E-04, avg # of iterations = 3.2 negative rho (up, down): 4.254E-01 1.825E-01 total cpu time spent up to now is 19525.5 secs total energy = -11625.23535253 Ry estimated scf accuracy < 7.53560980 Ry total magnetization = -0.03 Bohr mag/cell absolute magnetization = 0.28 Bohr mag/cell iteration # 66 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230965 MiB available memory on the node where the printing process lives ------------------ ethr = 9.05E-04, avg # of iterations = 3.4 negative rho (up, down): 4.489E-01 1.953E-01 total cpu time spent up to now is 19855.9 secs total energy = -11626.60908145 Ry estimated scf accuracy < 49.83228703 Ry total magnetization = -0.07 Bohr mag/cell absolute magnetization = 0.47 Bohr mag/cell iteration # 67 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230973 MiB available memory on the node where the printing process lives ------------------ ethr = 9.05E-04, avg # of iterations = 3.2 negative rho (up, down): 4.374E-01 1.955E-01 total cpu time spent up to now is 20158.2 secs total energy = -11626.81364881 Ry estimated scf accuracy < 65.45038110 Ry total magnetization = -0.64 Bohr mag/cell absolute magnetization = 0.94 Bohr mag/cell iteration # 68 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230968 MiB available memory on the node where the printing process lives ------------------ ethr = 9.05E-04, avg # of iterations = 3.1 negative rho (up, down): 4.040E-01 1.799E-01 total cpu time spent up to now is 20438.9 secs total energy = -11624.92097580 Ry estimated scf accuracy < 62.61352615 Ry total magnetization = -0.46 Bohr mag/cell absolute magnetization = 0.74 Bohr mag/cell iteration # 69 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230971 MiB available memory on the node where the printing process lives ------------------ ethr = 9.05E-04, avg # of iterations = 3.1 negative rho (up, down): 3.585E-01 1.678E-01 total cpu time spent up to now is 20717.3 secs total energy = -11621.56088556 Ry estimated scf accuracy < 33.59206773 Ry total magnetization = 0.06 Bohr mag/cell absolute magnetization = 0.34 Bohr mag/cell iteration # 70 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230972 MiB available memory on the node where the printing process lives ------------------ ethr = 9.05E-04, avg # of iterations = 3.2 negative rho (up, down): 3.534E-01 1.603E-01 total cpu time spent up to now is 21020.8 secs total energy = -11622.30486717 Ry estimated scf accuracy < 2.96685559 Ry total magnetization = 0.32 Bohr mag/cell absolute magnetization = 0.52 Bohr mag/cell iteration # 71 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230968 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.86E-04, avg # of iterations = 3.7 negative rho (up, down): 3.463E-01 1.546E-01 total cpu time spent up to now is 21387.0 secs total energy = -11622.27766881 Ry estimated scf accuracy < 2.51527824 Ry total magnetization = 0.32 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell iteration # 72 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230972 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.12E-04, avg # of iterations = 3.8 negative rho (up, down): 2.984E-01 1.181E-01 total cpu time spent up to now is 21781.3 secs total energy = -11623.17497015 Ry estimated scf accuracy < 1.92063719 Ry total magnetization = 0.36 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell iteration # 73 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230962 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.14E-04, avg # of iterations = 3.6 negative rho (up, down): 3.160E-01 1.351E-01 total cpu time spent up to now is 22141.0 secs total energy = -11624.68346620 Ry estimated scf accuracy < 1.31007632 Ry total magnetization = 0.22 Bohr mag/cell absolute magnetization = 0.36 Bohr mag/cell iteration # 74 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230968 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 2.14E-04, avg # of iterations = 3.7 negative rho (up, down): 1.457E-01 8.690E-02 total cpu time spent up to now is 22513.3 secs total energy = -11624.05415351 Ry estimated scf accuracy < 1.19213119 Ry total magnetization = -0.08 Bohr mag/cell absolute magnetization = 0.83 Bohr mag/cell iteration # 75 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230972 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 1.95E-04, avg # of iterations = 3.5 negative rho (up, down): 1.349E-01 1.040E-01 total cpu time spent up to now is 22855.2 secs total energy = -11624.23342445 Ry estimated scf accuracy < 0.79300948 Ry total magnetization = 0.07 Bohr mag/cell absolute magnetization = 0.39 Bohr mag/cell iteration # 76 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 413 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230962 MiB available memory on the node where the printing process lives ------------------ ethr = 1.30E-04, avg # of iterations = 3.6 negative rho (up, down): 1.087E-01 1.121E-01 total cpu time spent up to now is 23220.4 secs total energy = -11623.63795894 Ry estimated scf accuracy < 0.72883895 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 0.43 Bohr mag/cell iteration # 77 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 414 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230968 MiB available memory on the node where the printing process lives ------------------ c_bands: 3 eigenvalues not converged c_bands: 3 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: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.19E-04, avg # of iterations = 3.8 negative rho (up, down): 8.042E-02 7.738E-02 total cpu time spent up to now is 23606.3 secs total energy = -11623.83799015 Ry estimated scf accuracy < 0.85537447 Ry total magnetization = -0.19 Bohr mag/cell absolute magnetization = 0.51 Bohr mag/cell iteration # 78 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 414 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230971 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.19E-04, avg # of iterations = 3.6 negative rho (up, down): 8.396E-02 7.583E-02 total cpu time spent up to now is 23959.2 secs total energy = -11623.47249857 Ry estimated scf accuracy < 0.82441311 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 79 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 414 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230967 MiB available memory on the node where the printing process lives ------------------ ethr = 1.19E-04, avg # of iterations = 3.2 Minimization algorithm failed to find Fermi energy: reverting to bisection Possible cause: smearing is larger than the electronic band-gap. negative rho (up, down): 4.212E-02 3.361E-02 total cpu time spent up to now is 24261.0 secs total energy = -11624.47665574 Ry estimated scf accuracy < 0.77393218 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.25 Bohr mag/cell iteration # 80 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 414 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230967 MiB available memory on the node where the printing process lives ------------------ ethr = 1.19E-04, avg # of iterations = 3.2 negative rho (up, down): 2.941E-02 1.355E-02 total cpu time spent up to now is 24560.0 secs total energy = -11623.78598569 Ry estimated scf accuracy < 0.56143232 Ry total magnetization = -0.05 Bohr mag/cell absolute magnetization = 0.26 Bohr mag/cell iteration # 81 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 414 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230946 MiB available memory on the node where the printing process lives ------------------ ethr = 9.19E-05, avg # of iterations = 3.2 negative rho (up, down): 8.437E-03 1.127E-02 total cpu time spent up to now is 24854.8 secs total energy = -11624.19099080 Ry estimated scf accuracy < 0.66330636 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.18 Bohr mag/cell iteration # 82 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 414 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230968 MiB available memory on the node where the printing process lives ------------------ ethr = 9.19E-05, avg # of iterations = 3.3 negative rho (up, down): 3.687E-03 6.519E-03 total cpu time spent up to now is 25173.2 secs total energy = -11624.04258070 Ry estimated scf accuracy < 0.66815102 Ry total magnetization = -0.32 Bohr mag/cell absolute magnetization = 0.43 Bohr mag/cell iteration # 83 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 414 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230972 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.19E-05, avg # of iterations = 3.4 negative rho (up, down): 2.593E-03 1.261E-02 total cpu time spent up to now is 25501.7 secs total energy = -11624.38268124 Ry estimated scf accuracy < 0.95225509 Ry total magnetization = -0.22 Bohr mag/cell absolute magnetization = 0.33 Bohr mag/cell iteration # 84 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 414 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230971 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 9.19E-05, avg # of iterations = 3.2 negative rho (up, down): 2.321E-02 3.228E-02 total cpu time spent up to now is 25805.0 secs total energy = -11625.63020017 Ry estimated scf accuracy < 0.98844973 Ry total magnetization = -0.31 Bohr mag/cell absolute magnetization = 0.40 Bohr mag/cell iteration # 85 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 414 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230969 MiB available memory on the node where the printing process lives ------------------ 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 c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 9.19E-05, avg # of iterations = 3.6 negative rho (up, down): 5.290E-02 5.631E-02 total cpu time spent up to now is 26167.5 secs total energy = -11625.71737959 Ry estimated scf accuracy < 0.46462896 Ry total magnetization = -0.26 Bohr mag/cell absolute magnetization = 0.37 Bohr mag/cell iteration # 86 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 415 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230960 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.60E-05, avg # of iterations = 4.1 negative rho (up, down): 9.713E-02 8.797E-02 total cpu time spent up to now is 26600.0 secs total energy = -11626.10195276 Ry estimated scf accuracy < 0.35138305 Ry total magnetization = -0.28 Bohr mag/cell absolute magnetization = 0.41 Bohr mag/cell iteration # 87 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 415 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230956 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 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: 3 eigenvalues not converged ethr = 5.75E-05, avg # of iterations = 5.9 negative rho (up, down): 9.462E-02 7.478E-02 total cpu time spent up to now is 27219.8 secs total energy = -11624.95197033 Ry estimated scf accuracy < 0.26054549 Ry total magnetization = -0.36 Bohr mag/cell absolute magnetization = 0.49 Bohr mag/cell iteration # 88 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230957 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.26E-05, avg # of iterations = 4.0 negative rho (up, down): 1.667E-01 1.313E-01 total cpu time spent up to now is 27629.3 secs total energy = -11624.31710006 Ry estimated scf accuracy < 0.36767057 Ry total magnetization = -0.36 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 89 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230956 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.26E-05, avg # of iterations = 3.8 negative rho (up, down): 1.356E-01 8.895E-02 total cpu time spent up to now is 28019.9 secs total energy = -11624.56585588 Ry estimated scf accuracy < 0.23061947 Ry total magnetization = -0.70 Bohr mag/cell absolute magnetization = 0.77 Bohr mag/cell iteration # 90 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230957 MiB available memory on the node where the printing process lives ------------------ 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: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.77E-05, avg # of iterations = 4.3 negative rho (up, down): 1.510E-01 1.056E-01 total cpu time spent up to now is 28482.4 secs total energy = -11624.44558718 Ry estimated scf accuracy < 0.56063154 Ry total magnetization = -0.29 Bohr mag/cell absolute magnetization = 0.38 Bohr mag/cell iteration # 91 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230951 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.77E-05, avg # of iterations = 3.7 negative rho (up, down): 1.596E-01 1.242E-01 total cpu time spent up to now is 28857.4 secs total energy = -11624.43506601 Ry estimated scf accuracy < 0.46837909 Ry total magnetization = -0.36 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 92 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230950 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 3.77E-05, avg # of iterations = 3.3 negative rho (up, down): 1.503E-01 8.630E-02 total cpu time spent up to now is 29166.6 secs total energy = -11624.88810656 Ry estimated scf accuracy < 0.40468408 Ry total magnetization = -0.52 Bohr mag/cell absolute magnetization = 0.59 Bohr mag/cell iteration # 93 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230948 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 3.77E-05, avg # of iterations = 3.5 negative rho (up, down): 1.657E-01 8.240E-02 total cpu time spent up to now is 29510.5 secs total energy = -11625.69492022 Ry estimated scf accuracy < 0.29393936 Ry total magnetization = -0.31 Bohr mag/cell absolute magnetization = 0.42 Bohr mag/cell iteration # 94 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230928 MiB available memory on the node where the printing process lives ------------------ 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: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 3.77E-05, avg # of iterations = 4.2 negative rho (up, down): 1.704E-01 9.938E-02 total cpu time spent up to now is 29950.8 secs total energy = -11625.18279829 Ry estimated scf accuracy < 0.12673579 Ry total magnetization = -0.29 Bohr mag/cell absolute magnetization = 0.44 Bohr mag/cell iteration # 95 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230932 MiB available memory on the node where the printing process lives ------------------ 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: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.07E-05, avg # of iterations = 5.0 negative rho (up, down): 1.392E-01 8.303E-02 total cpu time spent up to now is 30484.4 secs total energy = -11625.01857931 Ry estimated scf accuracy < 0.05186335 Ry total magnetization = -0.43 Bohr mag/cell absolute magnetization = 0.54 Bohr mag/cell iteration # 96 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230943 MiB available memory on the node where the printing process lives ------------------ 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: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.49E-06, avg # of iterations = 4.2 negative rho (up, down): 1.070E-01 6.883E-02 total cpu time spent up to now is 30924.0 secs total energy = -11625.03318589 Ry estimated scf accuracy < 0.04912688 Ry total magnetization = -0.39 Bohr mag/cell absolute magnetization = 0.50 Bohr mag/cell iteration # 97 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230943 MiB available memory on the node where the printing process lives ------------------ 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.04E-06, avg # of iterations = 3.8 negative rho (up, down): 6.468E-02 4.588E-02 total cpu time spent up to now is 31313.5 secs total energy = -11625.14256837 Ry estimated scf accuracy < 0.02185209 Ry total magnetization = -0.44 Bohr mag/cell absolute magnetization = 0.53 Bohr mag/cell iteration # 98 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230929 MiB available memory on the node where the printing process lives ------------------ c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.58E-06, avg # of iterations = 4.1 negative rho (up, down): 1.987E-02 2.479E-02 total cpu time spent up to now is 31731.5 secs total energy = -11625.47371570 Ry estimated scf accuracy < 0.01746257 Ry total magnetization = -0.51 Bohr mag/cell absolute magnetization = 0.57 Bohr mag/cell iteration # 99 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230935 MiB available memory on the node where the printing process lives ------------------ c_bands: 4 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: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.86E-06, avg # of iterations = 5.4 negative rho (up, down): 1.765E-02 2.567E-02 total cpu time spent up to now is 32317.0 secs total energy = -11625.50376193 Ry estimated scf accuracy < 0.01327529 Ry total magnetization = -0.53 Bohr mag/cell absolute magnetization = 0.56 Bohr mag/cell iteration #100 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230937 MiB available memory on the node where the printing process lives ------------------ c_bands: 3 eigenvalues not converged c_bands: 1 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 c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.17E-06, avg # of iterations = 4.3 negative rho (up, down): 8.599E-03 9.675E-03 total cpu time spent up to now is 32769.9 secs total energy = -11625.53384012 Ry estimated scf accuracy < 0.00613180 Ry total magnetization = -0.74 Bohr mag/cell absolute magnetization = 0.76 Bohr mag/cell iteration #101 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 416 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230939 MiB available memory on the node where the printing process lives ------------------ c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 3.8 negative rho (up, down): 8.569E-03 1.147E-02 total cpu time spent up to now is 33157.5 secs total energy = -11625.61207143 Ry estimated scf accuracy < 0.02401858 Ry total magnetization = -0.58 Bohr mag/cell absolute magnetization = 0.60 Bohr mag/cell iteration #102 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 417 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230934 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 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 c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 3.5 negative rho (up, down): 1.076E-02 1.173E-02 total cpu time spent up to now is 33498.3 secs total energy = -11625.55099229 Ry estimated scf accuracy < 0.02122291 Ry total magnetization = -0.63 Bohr mag/cell absolute magnetization = 0.65 Bohr mag/cell iteration #103 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 417 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230936 MiB available memory on the node where the printing process lives ------------------ c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 3.4 negative rho (up, down): 8.443E-03 8.732E-03 total cpu time spent up to now is 33822.8 secs total energy = -11625.52850008 Ry estimated scf accuracy < 0.00771704 Ry total magnetization = -0.68 Bohr mag/cell absolute magnetization = 0.69 Bohr mag/cell iteration #104 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 417 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230919 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 3.2 negative rho (up, down): 5.024E-03 4.008E-03 total cpu time spent up to now is 34129.7 secs total energy = -11625.37220413 Ry estimated scf accuracy < 0.00240658 Ry total magnetization = -0.81 Bohr mag/cell absolute magnetization = 0.82 Bohr mag/cell iteration #105 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 418 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230935 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 3.94E-07, avg # of iterations = 3.5 negative rho (up, down): 7.789E-03 5.058E-03 total cpu time spent up to now is 34468.5 secs total energy = -11625.36083817 Ry estimated scf accuracy < 0.00567212 Ry total magnetization = -0.85 Bohr mag/cell absolute magnetization = 0.86 Bohr mag/cell iteration #106 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 418 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230928 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.94E-07, avg # of iterations = 3.5 negative rho (up, down): 9.394E-03 4.935E-03 total cpu time spent up to now is 34809.7 secs total energy = -11625.39703283 Ry estimated scf accuracy < 0.00336273 Ry total magnetization = -0.88 Bohr mag/cell absolute magnetization = 0.89 Bohr mag/cell iteration #107 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 418 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230922 MiB available memory on the node where the printing process lives ------------------ ethr = 3.94E-07, avg # of iterations = 3.3 negative rho (up, down): 1.495E-02 5.129E-03 total cpu time spent up to now is 35120.5 secs total energy = -11625.42334295 Ry estimated scf accuracy < 0.00225037 Ry total magnetization = -0.90 Bohr mag/cell absolute magnetization = 0.91 Bohr mag/cell iteration #108 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 418 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230934 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.68E-07, avg # of iterations = 3.7 negative rho (up, down): 1.164E-02 3.580E-03 total cpu time spent up to now is 35486.3 secs total energy = -11625.42838058 Ry estimated scf accuracy < 0.00084978 Ry total magnetization = -0.97 Bohr mag/cell absolute magnetization = 0.98 Bohr mag/cell iteration #109 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 418 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230936 MiB available memory on the node where the printing process lives ------------------ ethr = 1.39E-07, avg # of iterations = 3.7 negative rho (up, down): 4.403E-03 1.121E-03 total cpu time spent up to now is 35849.5 secs total energy = -11625.46905622 Ry estimated scf accuracy < 0.00072149 Ry total magnetization = -0.99 Bohr mag/cell absolute magnetization = 1.00 Bohr mag/cell iteration #110 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 418 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230932 MiB available memory on the node where the printing process lives ------------------ ethr = 1.18E-07, avg # of iterations = 3.2 negative rho (up, down): 8.723E-04 8.854E-04 total cpu time spent up to now is 36146.5 secs total energy = -11625.52167686 Ry estimated scf accuracy < 0.00079044 Ry total magnetization = -0.99 Bohr mag/cell absolute magnetization = 1.00 Bohr mag/cell iteration #111 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 419 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230932 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 1.18E-07, avg # of iterations = 3.4 negative rho (up, down): 2.263E-03 2.725E-03 total cpu time spent up to now is 36479.1 secs total energy = -11625.55493238 Ry estimated scf accuracy < 0.00036734 Ry total magnetization = -1.02 Bohr mag/cell absolute magnetization = 1.03 Bohr mag/cell iteration #112 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 420 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230929 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 6.01E-08, avg # of iterations = 3.6 negative rho (up, down): 2.537E-03 3.089E-03 total cpu time spent up to now is 36829.5 secs total energy = -11625.56779193 Ry estimated scf accuracy < 0.00022591 Ry total magnetization = -1.02 Bohr mag/cell absolute magnetization = 1.02 Bohr mag/cell iteration #113 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 420 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230928 MiB available memory on the node where the printing process lives ------------------ ethr = 3.70E-08, avg # of iterations = 3.2 negative rho (up, down): 2.286E-03 2.801E-03 total cpu time spent up to now is 37127.5 secs total energy = -11625.57137172 Ry estimated scf accuracy < 0.00014167 Ry total magnetization = -1.03 Bohr mag/cell absolute magnetization = 1.04 Bohr mag/cell iteration #114 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 420 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230928 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 2.32E-08, avg # of iterations = 3.3 negative rho (up, down): 2.029E-03 1.690E-03 total cpu time spent up to now is 37436.3 secs total energy = -11625.58987773 Ry estimated scf accuracy < 0.00013772 Ry total magnetization = -1.03 Bohr mag/cell absolute magnetization = 1.04 Bohr mag/cell iteration #115 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230921 MiB available memory on the node where the printing process lives ------------------ ethr = 2.25E-08, avg # of iterations = 3.2 negative rho (up, down): 1.750E-03 1.847E-03 total cpu time spent up to now is 37727.0 secs total energy = -11625.58745143 Ry estimated scf accuracy < 0.00019977 Ry total magnetization = -1.05 Bohr mag/cell absolute magnetization = 1.06 Bohr mag/cell iteration #116 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230930 MiB available memory on the node where the printing process lives ------------------ ethr = 2.25E-08, avg # of iterations = 3.0 negative rho (up, down): 1.421E-03 1.387E-03 total cpu time spent up to now is 38004.8 secs total energy = -11625.57926102 Ry estimated scf accuracy < 0.00005990 Ry total magnetization = -1.04 Bohr mag/cell absolute magnetization = 1.05 Bohr mag/cell iteration #117 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230929 MiB available memory on the node where the printing process lives ------------------ ethr = 9.80E-09, avg # of iterations = 3.2 negative rho (up, down): 1.259E-03 1.270E-03 total cpu time spent up to now is 38303.3 secs total energy = -11625.57705891 Ry estimated scf accuracy < 0.00006096 Ry total magnetization = -1.03 Bohr mag/cell absolute magnetization = 1.04 Bohr mag/cell iteration #118 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230930 MiB available memory on the node where the printing process lives ------------------ ethr = 9.80E-09, avg # of iterations = 3.2 negative rho (up, down): 1.022E-03 1.248E-03 total cpu time spent up to now is 38596.1 secs total energy = -11625.58178591 Ry estimated scf accuracy < 0.00007148 Ry total magnetization = -1.03 Bohr mag/cell absolute magnetization = 1.04 Bohr mag/cell iteration #119 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230911 MiB available memory on the node where the printing process lives ------------------ ethr = 9.80E-09, avg # of iterations = 3.0 negative rho (up, down): 1.340E-03 1.482E-03 total cpu time spent up to now is 38869.6 secs total energy = -11625.58473949 Ry estimated scf accuracy < 0.00003389 Ry total magnetization = -1.03 Bohr mag/cell absolute magnetization = 1.04 Bohr mag/cell iteration #120 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230908 MiB available memory on the node where the printing process lives ------------------ ethr = 5.55E-09, avg # of iterations = 3.0 negative rho (up, down): 1.308E-03 1.585E-03 total cpu time spent up to now is 39146.7 secs total energy = -11625.58202295 Ry estimated scf accuracy < 0.00002748 Ry total magnetization = -1.03 Bohr mag/cell absolute magnetization = 1.04 Bohr mag/cell iteration #121 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230919 MiB available memory on the node where the printing process lives ------------------ ethr = 4.50E-09, avg # of iterations = 3.0 negative rho (up, down): 1.547E-03 1.789E-03 total cpu time spent up to now is 40534.3 secs total energy = -11625.58005938 Ry estimated scf accuracy < 0.00002433 Ry total magnetization = -1.03 Bohr mag/cell absolute magnetization = 1.04 Bohr mag/cell iteration #122 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230925 MiB available memory on the node where the printing process lives ------------------ ethr = 3.98E-09, avg # of iterations = 3.0 negative rho (up, down): 1.556E-03 1.753E-03 total cpu time spent up to now is 40806.5 secs total energy = -11625.57078173 Ry estimated scf accuracy < 0.00002697 Ry total magnetization = -1.02 Bohr mag/cell absolute magnetization = 1.03 Bohr mag/cell iteration #123 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230925 MiB available memory on the node where the printing process lives ------------------ ethr = 3.98E-09, avg # of iterations = 3.0 negative rho (up, down): 1.761E-03 1.785E-03 total cpu time spent up to now is 41077.6 secs total energy = -11625.56751186 Ry estimated scf accuracy < 0.00001566 Ry total magnetization = -1.02 Bohr mag/cell absolute magnetization = 1.02 Bohr mag/cell iteration #124 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230924 MiB available memory on the node where the printing process lives ------------------ ethr = 2.56E-09, avg # of iterations = 3.1 negative rho (up, down): 1.867E-03 1.900E-03 total cpu time spent up to now is 41353.0 secs total energy = -11625.56883420 Ry estimated scf accuracy < 0.00000928 Ry total magnetization = -1.01 Bohr mag/cell absolute magnetization = 1.02 Bohr mag/cell iteration #125 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230925 MiB available memory on the node where the printing process lives ------------------ ethr = 1.52E-09, avg # of iterations = 3.2 negative rho (up, down): 2.069E-03 2.035E-03 total cpu time spent up to now is 41640.1 secs total energy = -11625.56975567 Ry estimated scf accuracy < 0.00000750 Ry total magnetization = -1.01 Bohr mag/cell absolute magnetization = 1.02 Bohr mag/cell iteration #126 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230925 MiB available memory on the node where the printing process lives ------------------ ethr = 1.23E-09, avg # of iterations = 3.1 negative rho (up, down): 2.054E-03 1.859E-03 total cpu time spent up to now is 41924.3 secs total energy = -11625.56498754 Ry estimated scf accuracy < 0.00000593 Ry total magnetization = -1.01 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration #127 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 421 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230907 MiB available memory on the node where the printing process lives ------------------ ethr = 9.70E-10, avg # of iterations = 3.1 negative rho (up, down): 2.071E-03 1.869E-03 total cpu time spent up to now is 42204.2 secs total energy = -11625.56570938 Ry estimated scf accuracy < 0.00000635 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration #128 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 422 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230916 MiB available memory on the node where the printing process lives ------------------ ethr = 9.70E-10, avg # of iterations = 3.0 negative rho (up, down): 2.093E-03 1.847E-03 total cpu time spent up to now is 42478.0 secs total energy = -11625.56702959 Ry estimated scf accuracy < 0.00000457 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration #129 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 422 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230916 MiB available memory on the node where the printing process lives ------------------ ethr = 7.48E-10, avg # of iterations = 3.0 negative rho (up, down): 2.029E-03 1.766E-03 total cpu time spent up to now is 42750.5 secs total energy = -11625.56743985 Ry estimated scf accuracy < 0.00000430 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration #130 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 422 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230919 MiB available memory on the node where the printing process lives ------------------ ethr = 7.04E-10, avg # of iterations = 3.0 negative rho (up, down): 2.038E-03 1.783E-03 total cpu time spent up to now is 43023.0 secs total energy = -11625.57107041 Ry estimated scf accuracy < 0.00000310 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 1.00 Bohr mag/cell iteration #131 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 422 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230922 MiB available memory on the node where the printing process lives ------------------ ethr = 5.07E-10, avg # of iterations = 3.1 negative rho (up, down): 1.869E-03 1.644E-03 total cpu time spent up to now is 43300.3 secs total energy = -11625.57464934 Ry estimated scf accuracy < 0.00000277 Ry total magnetization = -0.99 Bohr mag/cell absolute magnetization = 1.00 Bohr mag/cell iteration #132 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 422 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230924 MiB available memory on the node where the printing process lives ------------------ ethr = 4.53E-10, avg # of iterations = 3.1 negative rho (up, down): 1.797E-03 1.602E-03 total cpu time spent up to now is 43578.1 secs total energy = -11625.57480889 Ry estimated scf accuracy < 0.00000211 Ry total magnetization = -0.99 Bohr mag/cell absolute magnetization = 1.00 Bohr mag/cell iteration #133 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 422 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230925 MiB available memory on the node where the printing process lives ------------------ ethr = 3.45E-10, avg # of iterations = 3.1 negative rho (up, down): 1.762E-03 1.564E-03 total cpu time spent up to now is 43858.5 secs total energy = -11625.57477184 Ry estimated scf accuracy < 0.00000138 Ry total magnetization = -0.99 Bohr mag/cell absolute magnetization = 0.99 Bohr mag/cell iteration #134 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 422 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230924 MiB available memory on the node where the printing process lives ------------------ ethr = 2.25E-10, avg # of iterations = 3.1 negative rho (up, down): 1.747E-03 1.561E-03 total cpu time spent up to now is 44139.2 secs total energy = -11625.57477975 Ry estimated scf accuracy < 0.00000136 Ry total magnetization = -0.98 Bohr mag/cell absolute magnetization = 0.99 Bohr mag/cell iteration #135 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 422 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230927 MiB available memory on the node where the printing process lives ------------------ ethr = 2.23E-10, avg # of iterations = 3.1 negative rho (up, down): 1.653E-03 1.570E-03 total cpu time spent up to now is 44416.6 secs total energy = -11625.57544943 Ry estimated scf accuracy < 0.00000132 Ry total magnetization = -0.98 Bohr mag/cell absolute magnetization = 0.99 Bohr mag/cell iteration #136 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 422 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230923 MiB available memory on the node where the printing process lives ------------------ ethr = 2.15E-10, avg # of iterations = 3.0 negative rho (up, down): 1.682E-03 1.598E-03 total cpu time spent up to now is 44688.3 secs total energy = -11625.57615538 Ry estimated scf accuracy < 0.00000162 Ry total magnetization = -0.98 Bohr mag/cell absolute magnetization = 0.99 Bohr mag/cell iteration #137 ecut= 40.00 Ry beta= 0.10 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 422 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 230919 MiB available memory on the node where the printing process lives ------------------ ethr = 2.15E-10, avg # of iterations = 3.0 negative rho (up, down): 1.670E-03 1.562E-03 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.113) charge= 8.8463 magn= -0.0065 atom 2 (R=0.113) charge= 8.8465 magn= -0.0050 atom 3 (R=0.113) charge= 8.8466 magn= -0.0051 atom 4 (R=0.113) charge= 8.8454 magn= -0.0055 atom 5 (R=0.113) charge= 8.8454 magn= -0.0056 atom 6 (R=0.113) charge= 8.8466 magn= -0.0051 atom 7 (R=0.113) charge= 8.8463 magn= -0.0065 atom 8 (R=0.113) charge= 8.8454 magn= -0.0055 atom 9 (R=0.113) charge= 8.8463 magn= -0.0065 atom 10 (R=0.113) charge= 8.8579 magn= -0.0057 atom 11 (R=0.113) charge= 8.8579 magn= -0.0057 atom 12 (R=0.113) charge= 8.8578 magn= -0.0052 atom 13 (R=0.113) charge= 8.8579 magn= -0.0057 atom 14 (R=0.113) charge= 8.8581 magn= -0.0069 atom 15 (R=0.113) charge= 8.8579 magn= -0.0057 atom 16 (R=0.113) charge= 8.8597 magn= -0.0064 atom 17 (R=0.113) charge= 8.8579 magn= -0.0057 atom 18 (R=0.113) charge= 8.8579 magn= -0.0057 atom 19 (R=0.113) charge= 8.8543 magn= -0.0022 atom 20 (R=0.113) charge= 8.8543 magn= -0.0022 atom 21 (R=0.113) charge= 8.8545 magn= -0.0038 atom 22 (R=0.113) charge= 8.8545 magn= -0.0038 atom 23 (R=0.113) charge= 8.8549 magn= -0.0034 atom 24 (R=0.113) charge= 8.8545 magn= -0.0038 atom 25 (R=0.113) charge= 8.8542 magn= -0.0022 atom 26 (R=0.113) charge= 8.8549 magn= -0.0034 atom 27 (R=0.113) charge= 8.8549 magn= -0.0034 atom 28 (R=0.113) charge= 8.8546 magn= -0.0049 atom 29 (R=0.113) charge= 8.8543 magn= -0.0038 atom 30 (R=0.113) charge= 8.8543 magn= -0.0038 atom 31 (R=0.113) charge= 8.8549 magn= -0.0031 atom 32 (R=0.113) charge= 8.8549 magn= -0.0031 atom 33 (R=0.113) charge= 8.8543 magn= -0.0038 atom 34 (R=0.113) charge= 8.8546 magn= -0.0049 atom 35 (R=0.113) charge= 8.8549 magn= -0.0031 atom 36 (R=0.113) charge= 8.8546 magn= -0.0049 atom 37 (R=0.113) charge= 8.8571 magn= -0.0079 atom 38 (R=0.113) charge= 8.8571 magn= -0.0080 atom 39 (R=0.113) charge= 8.8606 magn= -0.0079 atom 40 (R=0.113) charge= 8.8572 magn= -0.0080 atom 41 (R=0.113) charge= 8.8589 magn= -0.0082 atom 42 (R=0.113) charge= 8.8572 magn= -0.0080 atom 43 (R=0.113) charge= 8.8618 magn= -0.0117 atom 44 (R=0.113) charge= 8.8571 magn= -0.0080 atom 45 (R=0.113) charge= 8.8571 magn= -0.0080 atom 46 (R=0.113) charge= 8.8467 magn= -0.0098 atom 47 (R=0.113) charge= 8.8466 magn= -0.0098 atom 48 (R=0.113) charge= 8.8481 magn= -0.0049 atom 49 (R=0.113) charge= 8.8481 magn= -0.0049 atom 50 (R=0.113) charge= 8.8643 magn= -0.0060 atom 51 (R=0.113) charge= 8.8481 magn= -0.0049 atom 52 (R=0.113) charge= 8.8467 magn= -0.0098 atom 53 (R=0.113) charge= 8.8643 magn= -0.0060 atom 54 (R=0.113) charge= 8.8643 magn= -0.0060 atom 55 (R=0.064) charge= 1.0922 magn= -0.0013 atom 56 (R=0.064) charge= 2.8749 magn= -0.0057 atom 57 (R=0.064) charge= 2.8614 magn= -0.0026 total cpu time spent up to now is 44958.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 47095 PWs) bands (ev): -24.6130 -23.6855 -10.7731 -9.2383 -8.3026 -8.3025 -6.4133 -5.7920 -5.3366 -5.3366 -4.8283 -3.6530 -3.3334 -3.3295 -3.3294 -3.3260 -3.3260 -3.3218 -2.9531 -2.9452 -2.9451 -2.9368 -2.9368 -2.9331 -2.7474 -2.4579 -2.4488 -2.4488 -2.4407 -2.4407 -2.4320 -2.4062 -1.9734 -1.9678 -1.9677 -1.9613 -1.9613 -1.9394 -1.5984 -1.5984 -1.5928 -1.5806 -1.5806 -1.5571 -1.4272 -1.4224 -1.4223 -1.4144 -1.4144 -1.4101 -1.3706 -1.3706 -1.3670 -1.3629 -1.3590 -1.3590 -1.3090 -1.3069 -1.2853 -1.2852 -1.2833 -1.2833 -1.2530 -1.2443 -1.2443 -1.2320 -1.2205 -1.2205 -1.2187 -1.2047 -1.1821 -1.1821 -1.1738 -1.1714 -1.1659 -1.1659 -1.1556 -1.1555 -1.1404 -1.1404 -1.0212 -1.0212 -1.0207 -1.0039 -1.0039 -0.9805 -0.9344 -0.9344 -0.9166 -0.9165 -0.7545 -0.7545 -0.7466 -0.7438 -0.7438 -0.7188 -0.5706 -0.5688 -0.5536 -0.5477 -0.5477 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0.7674 0.7674 0.7733 0.7793 0.7848 0.7848 0.7867 0.7867 0.7925 0.7926 0.8027 0.8191 0.8198 0.8198 0.8221 0.8223 0.8223 0.8223 0.8250 0.8250 0.8288 0.8288 0.8309 0.8548 0.8549 0.8706 0.8808 0.8820 0.8820 0.8868 0.8868 0.9102 0.9102 0.9108 0.9136 0.9194 0.9194 0.9204 0.9279 0.9279 0.9285 0.9576 0.9663 0.9664 0.9728 0.9728 0.9752 0.9760 0.9760 0.9792 0.9792 1.0002 1.0050 1.0050 1.0052 1.0105 1.0187 1.0187 1.0363 1.0363 1.0878 1.0926 1.0930 1.0930 1.0945 1.0945 1.1093 1.5161 1.9925 1.9925 2.0015 2.0160 2.0160 2.1333 2.2423 3.2949 3.3842 3.3843 3.4465 3.4466 3.4635 3.8126 3.8126 3.8429 5.1269 5.1270 5.1804 5.2865 5.2866 5.2945 6.0641 6.0642 6.1054 6.1054 6.1115 6.1121 6.1126 6.1126 6.2180 6.2937 6.3605 6.3605 6.4309 6.4309 6.4407 6.4407 6.8869 6.9212 7.0473 7.0637 7.0680 7.2469 7.2470 7.2898 7.3455 7.3455 7.5881 7.8965 7.8966 7.9274 7.9274 8.0077 8.2134 8.2964 8.4829 8.8754 8.8754 9.0050 9.0050 9.0527 9.1642 9.1642 9.1860 9.2467 9.2467 9.4091 9.7007 9.8169 9.8169 9.8189 9.8529 9.8529 9.9026 10.0798 10.1678 10.1678 10.4268 10.4268 10.4576 10.4576 10.4648 10.5423 10.5423 10.5997 10.7948 11.0099 11.0100 11.0222 11.0591 11.0769 11.0770 11.2094 11.5029 11.5059 11.5059 11.5535 11.5642 11.5642 11.6139 11.8031 11.8032 11.8565 11.8657 11.8658 11.8910 11.8910 11.9302 12.0356 12.2531 12.4437 12.4438 12.4633 12.4680 12.4681 12.5221 12.5943 12.5943 12.6016 12.6201 12.6202 12.6543 12.7290 12.7290 12.7568 12.7569 12.7935 12.8639 13.0835 13.0836 13.0969 13.1046 13.1054 13.1058 13.1298 13.4243 13.5827 13.5828 13.9328 13.9329 13.9618 14.0298 14.0299 14.0337 14.0657 14.0658 14.1162 14.2272 14.2435 14.2436 14.2973 14.3326 14.3326 14.3919 14.3920 14.4001 14.4477 14.4478 14.4854 14.7126 14.7126 14.8900 14.8906 15.1252 15.1254 15.1272 15.1981 15.4264 15.8227 15.8228 15.8377 15.8738 15.8739 15.9427 15.9428 16.0257 16.0257 16.0342 16.0769 16.0833 16.0834 16.2097 16.2097 16.2175 16.2564 16.2688 16.2688 16.3516 16.3539 16.5175 16.5175 16.9981 17.0833 17.0835 17.3202 17.3202 17.3860 17.4753 17.4868 17.4868 17.5331 17.5667 17.6252 17.6252 17.6366 17.6447 17.6447 17.6454 17.7244 17.7244 17.7452 17.7453 17.7465 17.9135 18.0560 18.0561 18.2161 18.2187 18.2188 18.2927 18.2928 18.3609 18.3613 18.3661 18.3670 18.3670 18.3862 18.3862 18.3935 18.4016 18.4016 18.4188 18.4863 18.4864 18.6623 18.6623 18.6828 19.0654 19.0673 19.0675 19.0675 19.2537 19.2710 19.2711 19.4602 19.4602 19.5251 19.5579 19.5579 19.5772 19.5773 19.5804 19.6370 19.6373 19.6404 19.7770 19.7771 19.8430 19.8456 20.0188 20.0189 20.3543 20.3736 20.4553 20.4732 20.4734 20.5952 20.5955 20.6602 20.6942 20.6943 20.7368 20.7637 20.7638 20.7956 20.8017 20.8418 20.8877 20.8878 20.9208 21.0136 21.0137 21.0355 21.0763 21.1221 21.1222 21.1474 21.1475 21.1583 21.1818 21.1820 21.2467 21.2467 21.2674 21.3640 21.3641 21.3647 21.4443 21.4443 21.4966 21.6909 21.6910 21.7509 21.8343 21.8343 21.8358 21.9430 22.1137 22.1137 22.1710 22.2069 22.2069 22.3059 22.4664 22.4665 22.5258 22.5346 22.5500 22.5500 22.5530 22.5894 22.5895 22.6444 22.6446 22.6637 22.7016 22.7017 22.8139 22.8140 22.8499 22.8500 22.8610 22.8734 22.9040 22.9366 22.9367 22.9763 22.9879 22.9879 23.0499 23.0581 23.0581 23.1487 23.1500 23.1502 23.2389 23.2847 23.2847 23.3609 23.3873 23.3873 23.3916 23.4100 23.4100 23.4669 23.4670 23.5129 23.6295 23.6295 23.6456 23.6881 23.7076 23.7077 23.7999 23.8690 23.8909 23.8909 23.9416 23.9416 23.9458 24.1613 24.2853 24.2854 24.3954 24.3965 24.3966 24.4586 24.4586 24.5004 24.5116 24.5642 24.5642 24.6187 24.6446 24.6779 24.6781 24.7614 24.8245 24.8246 24.8540 24.8702 24.8823 24.8823 24.9103 24.9103 24.9451 24.9545 24.9546 24.9940 24.9940 25.0257 25.0664 25.1247 25.1248 25.2009 25.2009 25.2207 25.2207 25.2423 25.3204 25.3204 25.3343 25.3379 25.3379 25.3645 25.4331 25.4691 25.4974 25.4974 25.5698 25.7111 25.7111 25.7277 25.7277 25.7600 25.8896 25.8966 25.8966 25.9719 25.9719 26.1051 26.1051 26.1500 26.2579 26.2580 26.2921 26.2923 26.3386 26.3673 26.4405 26.4922 26.4986 26.5025 26.5025 26.5237 26.5237 26.5401 26.5401 26.5686 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31.6277 31.6734 31.7572 31.7573 31.9086 31.9087 31.9408 31.9757 32.0299 32.1043 32.1043 32.1246 32.1251 32.1252 32.4003 32.4005 32.5170 32.5607 32.5608 32.6011 32.6134 32.6134 32.7383 32.7385 32.7505 32.7900 32.7901 32.8312 32.8688 32.8688 32.8925 33.0007 33.0008 33.0121 33.0121 33.0365 33.0601 33.0601 33.2828 33.3038 33.3046 33.3105 33.3707 33.3707 33.3739 33.3860 33.3862 33.4172 33.4392 33.4798 33.4798 33.5654 33.5952 33.5953 33.6146 33.7855 33.7857 33.7901 33.8524 33.8525 33.8588 33.8997 33.9484 33.9485 34.0126 34.0359 34.0359 34.0441 34.0730 34.1003 34.1004 34.1427 34.1628 34.1628 34.1971 34.1972 34.2122 34.2123 34.2334 34.2422 34.2757 34.2759 34.2956 34.3029 34.3096 34.3096 34.3297 34.3439 34.3440 34.3625 34.3753 34.3828 34.3830 34.4009 34.4010 34.4513 34.5273 34.5275 34.6079 34.6250 34.6252 34.6456 34.6457 34.6548 34.6659 34.7055 34.7057 34.7143 34.7145 34.7211 34.7623 34.7690 34.7693 35.2467 35.2471 35.3629 35.4129 35.4137 35.5507 35.5854 35.5859 35.6928 35.7576 occupation 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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 the Fermi energy is 2.6900 ev ! total energy = -11625.57682024 Ry total all-electron energy = -179125.741368 Ry estimated scf accuracy < 0.00000078 Ry smearing contrib. (-TS) = -0.00285114 Ry internal energy E=F+TS = -11625.57396910 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -764725.81848660 Ry hartree contribution = 382052.43130540 Ry xc contribution = -1072.97996928 Ry ewald contribution = 377357.27081620 Ry DFT-D3 Dispersion = -1.43206611 Ry one-center paw contrib. = -5235.04556871 Ry -> PAW hartree energy AE = 102.34815867 Ry -> PAW hartree energy PS = -83.17912585 Ry -> PAW xc energy AE = -135.16146767 Ry -> PAW xc energy PS = 19.55725802 Ry -> total E_H with PAW = 382071.60033822 Ry -> total E_XC with PAW = -1188.58417893 Ry total magnetization = -0.98 Bohr mag/cell absolute magnetization = 0.99 Bohr mag/cell convergence has been achieved in 137 iterations negative rho (up, down): 1.670E-03 1.562E-03 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00026508 0.00019414 -0.01685478 atom 2 type 2 force = -0.00050575 -0.00025508 -0.01630371 atom 3 type 2 force = 0.00023078 -0.00025525 -0.01622115 atom 4 type 2 force = -0.00025879 -0.00015435 -0.01545756 atom 5 type 2 force = 0.00039198 -0.00037577 -0.01541747 atom 6 type 2 force = -0.00011984 0.00035510 -0.01616167 atom 7 type 2 force = 0.00024878 0.00010142 -0.01685884 atom 8 type 2 force = -0.00009960 0.00050020 -0.01553562 atom 9 type 2 force = -0.00015629 -0.00011934 -0.01674344 atom 10 type 2 force = -0.00061983 0.00055046 -0.01012879 atom 11 type 2 force = 0.00065292 0.00062192 -0.01034354 atom 12 type 2 force = -0.00003192 0.00007075 -0.01107534 atom 13 type 2 force = 0.00010460 -0.00084754 -0.01015218 atom 14 type 2 force = 0.00005883 -0.00003776 -0.01077104 atom 15 type 2 force = -0.00016105 -0.00084904 -0.01013678 atom 16 type 2 force = -0.00003877 -0.00002263 -0.01046911 atom 17 type 2 force = 0.00079183 0.00028115 -0.01034117 atom 18 type 2 force = -0.00073967 0.00022459 -0.01011197 atom 19 type 2 force = 0.00009215 -0.00011270 -0.02203030 atom 20 type 2 force = -0.00021765 -0.00005984 -0.02200617 atom 21 type 2 force = 0.00011320 0.00059940 -0.02176202 atom 22 type 2 force = -0.00051550 -0.00026915 -0.02179770 atom 23 type 2 force = -0.00001415 0.00035257 -0.02158513 atom 24 type 2 force = 0.00052959 -0.00019720 -0.02180787 atom 25 type 2 force = -0.00006478 0.00010399 -0.02203398 atom 26 type 2 force = 0.00028411 -0.00026589 -0.02155389 atom 27 type 2 force = -0.00021466 -0.00015656 -0.02159757 atom 28 type 2 force = -0.00007761 0.00027284 -0.01206111 atom 29 type 2 force = 0.00054542 0.00032398 -0.01226389 atom 30 type 2 force = -0.00046539 0.00029113 -0.01230088 atom 31 type 2 force = -0.00004912 -0.00002035 -0.01345305 atom 32 type 2 force = 0.00003942 0.00002254 -0.01346072 atom 33 type 2 force = 0.00000536 -0.00056185 -0.01231588 atom 34 type 2 force = 0.00020792 -0.00019595 -0.01204365 atom 35 type 2 force = 0.00002671 0.00001430 -0.01343765 atom 36 type 2 force = -0.00023940 -0.00013586 -0.01211401 atom 37 type 2 force = 0.00036236 0.00266265 -0.02167785 atom 38 type 2 force = -0.00040869 0.00267698 -0.02170838 atom 39 type 2 force = 0.00004953 0.00001421 -0.02635819 atom 40 type 2 force = 0.00248850 -0.00100086 -0.02168834 atom 41 type 2 force = 0.00000089 0.00001730 -0.02470249 atom 42 type 2 force = -0.00249480 -0.00097278 -0.02170107 atom 43 type 2 force = -0.00001146 -0.00001481 -0.02479505 atom 44 type 2 force = 0.00212540 -0.00170279 -0.02170840 atom 45 type 2 force = -0.00211265 -0.00166987 -0.02167542 atom 46 type 2 force = -0.00065639 0.00034502 -0.01410761 atom 47 type 2 force = 0.00061211 0.00034877 -0.01410084 atom 48 type 2 force = 0.00004556 0.00519897 -0.01843544 atom 49 type 2 force = -0.00450383 -0.00261577 -0.01846196 atom 50 type 2 force = -0.00002444 -0.04661647 -0.05698891 atom 51 type 2 force = 0.00451640 -0.00256361 -0.01843941 atom 52 type 2 force = -0.00002462 -0.00072885 -0.01409385 atom 53 type 2 force = -0.04038104 0.02329821 -0.05702128 atom 54 type 2 force = 0.04041424 0.02333373 -0.05697183 atom 55 type 1 force = -0.00002683 -0.00002418 -0.04203138 atom 56 type 3 force = 0.00002657 0.00001943 -0.02164412 atom 57 type 3 force = 0.00000429 0.00000636 0.06778590 The non-local contrib. to forces atom 1 type 2 force = 0.00017050 0.00004261 0.07100028 atom 2 type 2 force = 0.00259768 0.00153631 0.06814920 atom 3 type 2 force = -0.00277116 0.00151490 0.06819173 atom 4 type 2 force = 0.00025107 0.00014573 0.06821797 atom 5 type 2 force = -0.00015350 0.00000398 0.06823893 atom 6 type 2 force = -0.00009402 -0.00313613 0.06823095 atom 7 type 2 force = 0.00008129 0.00010182 0.07099152 atom 8 type 2 force = -0.00005732 -0.00016648 0.06817449 atom 9 type 2 force = -0.00002763 -0.00004571 0.07105690 atom 10 type 2 force = 0.00549354 -0.00393660 -0.04165314 atom 11 type 2 force = -0.00546733 -0.00387792 -0.04180404 atom 12 type 2 force = -0.00002801 0.00005867 -0.04392395 atom 13 type 2 force = -0.00072424 0.00670339 -0.04166459 atom 14 type 2 force = 0.00004817 -0.00002206 -0.03655350 atom 15 type 2 force = 0.00067225 0.00670215 -0.04167016 atom 16 type 2 force = -0.00003335 -0.00003086 -0.04591950 atom 17 type 2 force = -0.00615133 -0.00277734 -0.04180938 atom 18 type 2 force = 0.00619000 -0.00282008 -0.04165945 atom 19 type 2 force = 0.00105701 -0.00066636 0.02002279 atom 20 type 2 force = -0.00115527 -0.00062921 0.02003631 atom 21 type 2 force = 0.00009458 -0.00097451 0.01958742 atom 22 type 2 force = 0.00083853 0.00050694 0.01956583 atom 23 type 2 force = -0.00001156 -0.00031197 0.01846019 atom 24 type 2 force = -0.00082546 0.00058025 0.01954305 atom 25 type 2 force = -0.00005673 0.00122279 0.02000416 atom 26 type 2 force = -0.00029359 0.00009818 0.01848174 atom 27 type 2 force = 0.00035269 0.00017370 0.01844429 atom 28 type 2 force = -0.00005654 -0.00119913 -0.01554766 atom 29 type 2 force = -0.00426193 -0.00245750 -0.01714551 atom 30 type 2 force = 0.00431612 -0.00247812 -0.01718756 atom 31 type 2 force = -0.00134154 -0.00077417 -0.02137119 atom 32 type 2 force = 0.00133765 -0.00074044 -0.02137770 atom 33 type 2 force = 0.00000539 0.00497126 -0.01720150 atom 34 type 2 force = -0.00106208 0.00055468 -0.01553867 atom 35 type 2 force = 0.00002285 0.00152199 -0.02135993 atom 36 type 2 force = 0.00103748 0.00060016 -0.01560257 atom 37 type 2 force = 0.00437442 -0.00658045 0.04041322 atom 38 type 2 force = -0.00440528 -0.00657117 0.04041590 atom 39 type 2 force = 0.00003493 0.00000660 0.03094270 atom 40 type 2 force = -0.00350346 0.00708826 0.04041656 atom 41 type 2 force = -0.00000875 0.00000882 0.02351032 atom 42 type 2 force = 0.00350323 0.00710448 0.04041633 atom 43 type 2 force = -0.00000755 -0.00000708 0.04052560 atom 44 type 2 force = -0.00788333 -0.00053649 0.04041624 atom 45 type 2 force = 0.00789040 -0.00051215 0.04041855 atom 46 type 2 force = 0.00125010 -0.00073710 -0.07232796 atom 47 type 2 force = -0.00127660 -0.00074340 -0.07233101 atom 48 type 2 force = 0.00002686 -0.01373579 -0.05356197 atom 49 type 2 force = 0.01188643 0.00685552 -0.05357531 atom 50 type 2 force = -0.00001302 0.22719168 0.15666855 atom 51 type 2 force = -0.01187969 0.00688708 -0.05355514 atom 52 type 2 force = -0.00000998 0.00145895 -0.07232277 atom 53 type 2 force = 0.19675037 -0.11359968 0.15665593 atom 54 type 2 force = -0.19672319 -0.11357395 0.15668963 atom 55 type 1 force = 0.00001478 0.00002072 -0.00671202 atom 56 type 3 force = -0.00056395 -0.00036902 -2.64697651 atom 57 type 3 force = 0.00068761 0.00042723 2.49974663 The ionic contribution to forces atom 1 type 2 force = 0.00009730 -0.00012378 75.83841958 atom 2 type 2 force = -0.00003890 0.00001387 75.83854861 atom 3 type 2 force = -0.00005909 0.00003418 75.83850356 atom 4 type 2 force = -0.00012345 0.00001213 75.83812279 atom 5 type 2 force = 0.00012109 -0.00006988 75.83817431 atom 6 type 2 force = -0.00003141 0.00002680 75.83854861 atom 7 type 2 force = -0.00006818 0.00003940 75.83841309 atom 8 type 2 force = -0.00007221 0.00010089 75.83812276 atom 9 type 2 force = 0.00015590 -0.00002231 75.83841955 atom 10 type 2 force = -0.00077746 -0.00124421 225.74290968 atom 11 type 2 force = 0.00088760 -0.00122111 225.74292366 atom 12 type 2 force = -0.00012005 0.00006938 225.74452971 atom 13 type 2 force = -0.00156697 -0.00007987 225.74290670 atom 14 type 2 force = 0.00009797 -0.00005671 225.73970105 atom 15 type 2 force = 0.00150138 -0.00015824 225.74292354 atom 16 type 2 force = 0.00003155 -0.00001814 225.74449556 atom 17 type 2 force = -0.00071444 0.00139697 225.74290657 atom 18 type 2 force = 0.00068885 0.00129551 225.74290943 atom 19 type 2 force = 0.00197735 -0.00114064 376.24399990 atom 20 type 2 force = -0.00185649 -0.00107538 376.24403497 atom 21 type 2 force = -0.00012085 0.01013014 376.23995607 atom 22 type 2 force = -0.00883252 -0.00496010 376.23995747 atom 23 type 2 force = 0.00011694 -0.01241251 376.22224886 atom 24 type 2 force = 0.00870620 -0.00502671 376.23992291 atom 25 type 2 force = 0.00000392 0.00214515 376.24403465 atom 26 type 2 force = -0.01080243 0.00623598 376.22231683 atom 27 type 2 force = 0.01080786 0.00610409 376.22224714 atom 28 type 2 force = 0.00011662 -0.07222590 526.76276545 atom 29 type 2 force = 0.01348200 0.00783323 526.79116295 atom 30 type 2 force = -0.01360466 0.00786173 526.79117280 atom 31 type 2 force = -0.07973841 -0.04593938 526.63488277 atom 32 type 2 force = 0.07974269 -0.04604532 526.63487887 atom 33 type 2 force = -0.00003664 -0.01559456 526.79116513 atom 34 type 2 force = -0.06251430 0.03609130 526.76274971 atom 35 type 2 force = -0.00008961 0.09202103 526.63487026 atom 36 type 2 force = 0.06261401 0.03601421 526.76275552 atom 37 type 2 force = -0.29179770 -0.50528178 677.26395749 atom 38 type 2 force = 0.29188862 -0.50529543 677.26391613 atom 39 type 2 force = -0.00010163 0.00008385 677.75668455 atom 40 type 2 force = -0.58358931 -0.00009646 677.26394117 atom 41 type 2 force = 0.00005074 -0.00008758 675.89256566 atom 42 type 2 force = 0.58356812 -0.00017483 677.26386956 atom 43 type 2 force = 0.00005086 -0.00000424 677.75665331 atom 44 type 2 force = -0.29175798 0.50545336 677.26389454 atom 45 type 2 force = 0.29171315 0.50538864 677.26386429 atom 46 type 2 force = 0.34736323 -0.20024318 829.67970305 atom 47 type 2 force = -0.34720884 -0.20044103 829.67974773 atom 48 type 2 force = -0.00015838 2.53962068 828.99996910 atom 49 type 2 force = -2.19910566 -1.26954475 829.00036482 atom 50 type 2 force = -0.00018037 -6.54226754 823.25321418 atom 51 type 2 force = 2.19924517 -1.26980818 828.99994970 atom 52 type 2 force = 0.00024854 0.40083035 829.67968421 atom 53 type 2 force = -5.66596838 3.27089752 823.25318553 atom 54 type 2 force = 5.66575324 3.27098158 823.25239733 atom 55 type 1 force = 0.00004216 -0.00018428 333.29406647 atom 56 type 3 force = 0.00270221 0.00179751 516.92163800 atom 57 type 3 force = -0.00273895 -0.00163544 483.14001902 The local contribution to forces atom 1 type 2 force = -0.00036453 0.00025471 -75.93411507 atom 2 type 2 force = -0.00290788 -0.00177371 -75.93083735 atom 3 type 2 force = 0.00327375 -0.00175803 -75.93084631 atom 4 type 2 force = -0.00050078 -0.00037318 -75.92973185 atom 5 type 2 force = 0.00035134 -0.00006914 -75.92980060 atom 6 type 2 force = 0.00017734 0.00358762 -75.93094688 atom 7 type 2 force = 0.00011302 -0.00029868 -75.93409397 atom 8 type 2 force = 0.00016274 0.00042771 -75.92965789 atom 9 type 2 force = -0.00028621 -0.00000624 -75.93419755 atom 10 type 2 force = -0.00535885 0.00567997 -225.71472009 atom 11 type 2 force = 0.00520490 0.00556723 -225.71449369 atom 12 type 2 force = 0.00016416 -0.00015844 -225.71493274 atom 13 type 2 force = 0.00243613 -0.00741562 -225.71470358 atom 14 type 2 force = -0.00017322 0.00009145 -225.71714957 atom 15 type 2 force = -0.00229077 -0.00734085 -225.71471500 atom 16 type 2 force = 0.00002855 0.00006919 -225.71235568 atom 17 type 2 force = 0.00761422 0.00167681 -225.71446585 atom 18 type 2 force = -0.00765361 0.00184703 -225.71471433 atom 19 type 2 force = -0.00282937 0.00172311 -376.28604142 atom 20 type 2 force = 0.00286254 0.00159706 -376.28609830 atom 21 type 2 force = -0.00002928 -0.00855339 -376.28136086 atom 22 type 2 force = 0.00747661 0.00413895 -376.28132765 atom 23 type 2 force = -0.00009710 0.01290638 -376.26231223 atom 24 type 2 force = -0.00737246 0.00408986 -376.28126121 atom 25 type 2 force = 0.00008543 -0.00313032 -376.28604422 atom 26 type 2 force = 0.01126904 -0.00639117 -376.26241399 atom 27 type 2 force = -0.01136587 -0.00638056 -376.26228502 atom 28 type 2 force = -0.00002937 0.07368316 -526.75923663 atom 29 type 2 force = -0.00873386 -0.00509731 -526.78620191 atom 30 type 2 force = 0.00876957 -0.00509124 -526.78615106 atom 31 type 2 force = 0.08096713 0.04664752 -526.62699363 atom 32 type 2 force = -0.08096619 0.04670099 -526.62697793 atom 33 type 2 force = 0.00002837 0.01002908 -526.78611659 atom 34 type 2 force = 0.06381449 -0.03674802 -526.75923033 atom 35 type 2 force = 0.00005222 -0.09339697 -526.62700059 atom 36 type 2 force = -0.06387474 -0.03674223 -526.75913969 atom 37 type 2 force = 0.28776285 0.51444309 -677.32260090 atom 38 type 2 force = -0.28780745 0.51444387 -677.32256049 atom 39 type 2 force = 0.00005225 -0.00009055 -677.81051729 atom 40 type 2 force = 0.58949167 -0.00799309 -677.32258846 atom 41 type 2 force = -0.00004057 0.00007183 -675.93818116 atom 42 type 2 force = -0.58947158 -0.00793905 -677.32251503 atom 43 type 2 force = -0.00003966 0.00001440 -677.81858676 atom 44 type 2 force = 0.30170586 -0.50648260 -677.32254133 atom 45 type 2 force = -0.30167125 -0.50645441 -677.32251480 atom 46 type 2 force = -0.34932682 0.20140349 -829.61416239 atom 47 type 2 force = 0.34921385 0.20160870 -829.61421303 atom 48 type 2 force = 0.00011603 -2.51981734 -828.95741019 atom 49 type 2 force = 2.18196488 1.25965889 -828.95779060 atom 50 type 2 force = 0.00020118 6.26724298 -823.46032630 atom 51 type 2 force = -2.18212018 1.25987765 -828.95740676 atom 52 type 2 force = -0.00023102 -0.40312291 -829.61415715 atom 53 type 2 force = 5.42779846 -3.13337992 -823.46028469 atom 54 type 2 force = -5.42761440 -3.13350006 -823.45953756 atom 55 type 1 force = -0.00008646 0.00013721 -333.32845594 atom 56 type 3 force = -0.00212557 -0.00141192 -514.29553880 atom 57 type 3 force = 0.00204789 0.00120638 -485.57034254 The core correction contribution to forces atom 1 type 2 force = -0.00000184 -0.00003438 0.00397388 atom 2 type 2 force = -0.00002129 -0.00001243 0.00394877 atom 3 type 2 force = 0.00002330 -0.00001264 0.00394755 atom 4 type 2 force = -0.00000022 -0.00000004 0.00393181 atom 5 type 2 force = -0.00000060 0.00000159 0.00393150 atom 6 type 2 force = 0.00000069 0.00002632 0.00394745 atom 7 type 2 force = -0.00003048 0.00001577 0.00397376 atom 8 type 2 force = 0.00000078 -0.00000136 0.00393286 atom 9 type 2 force = 0.00002978 0.00001725 0.00397271 atom 10 type 2 force = 0.00000593 -0.00001401 0.00012116 atom 11 type 2 force = -0.00000571 -0.00001453 0.00012256 atom 12 type 2 force = -0.00000015 -0.00000042 0.00013624 atom 13 type 2 force = -0.00000897 0.00001239 0.00012131 atom 14 type 2 force = -0.00000027 0.00000041 0.00011553 atom 15 type 2 force = 0.00000917 0.00001221 0.00012106 atom 16 type 2 force = 0.00000022 0.00000001 0.00013776 atom 17 type 2 force = -0.00001508 0.00000208 0.00012237 atom 18 type 2 force = 0.00001466 0.00000209 0.00012092 atom 19 type 2 force = 0.00000495 -0.00000263 0.00005463 atom 20 type 2 force = -0.00000428 -0.00000298 0.00005423 atom 21 type 2 force = -0.00000049 -0.00004447 0.00006203 atom 22 type 2 force = 0.00003845 0.00002187 0.00006241 atom 23 type 2 force = 0.00000002 -0.00000668 0.00008062 atom 24 type 2 force = -0.00003848 0.00002181 0.00006218 atom 25 type 2 force = 0.00000020 0.00000590 0.00005439 atom 26 type 2 force = -0.00000562 0.00000401 0.00008032 atom 27 type 2 force = 0.00000537 0.00000327 0.00008056 atom 28 type 2 force = 0.00000050 -0.00000948 -0.00006624 atom 29 type 2 force = -0.00000536 -0.00000321 -0.00005814 atom 30 type 2 force = 0.00000493 -0.00000302 -0.00005793 atom 31 type 2 force = 0.00002728 0.00001560 0.00000525 atom 32 type 2 force = -0.00002715 0.00001540 0.00000518 atom 33 type 2 force = 0.00000002 0.00000582 -0.00005785 atom 34 type 2 force = -0.00000803 0.00000515 -0.00006637 atom 35 type 2 force = -0.00000005 -0.00003116 0.00000512 atom 36 type 2 force = 0.00000814 0.00000477 -0.00006589 atom 37 type 2 force = -0.00003447 -0.00009550 -0.00023006 atom 38 type 2 force = 0.00003485 -0.00009572 -0.00022962 atom 39 type 2 force = -0.00000044 -0.00000023 0.00001305 atom 40 type 2 force = -0.00009983 0.00001781 -0.00022986 atom 41 type 2 force = -0.00000016 -0.00000007 0.00035994 atom 42 type 2 force = 0.00010008 0.00001753 -0.00022966 atom 43 type 2 force = 0.00000016 0.00000014 -0.00004474 atom 44 type 2 force = -0.00006552 0.00007807 -0.00022963 atom 45 type 2 force = 0.00006537 0.00007790 -0.00023006 atom 46 type 2 force = 0.00006601 -0.00003785 -0.00353091 atom 47 type 2 force = -0.00006557 -0.00003792 -0.00353076 atom 48 type 2 force = -0.00000043 -0.00062908 -0.00336036 atom 49 type 2 force = 0.00054486 0.00031477 -0.00336037 atom 50 type 2 force = 0.00000022 0.00124482 -0.00202530 atom 51 type 2 force = -0.00054479 0.00031416 -0.00336014 atom 52 type 2 force = 0.00000022 0.00007596 -0.00353094 atom 53 type 2 force = 0.00107813 -0.00062226 -0.00202481 atom 54 type 2 force = -0.00107885 -0.00062283 -0.00202477 atom 55 type 1 force = -0.00000052 -0.00000035 -0.00019290 atom 56 type 3 force = 0.00000006 0.00000004 0.00040490 atom 57 type 3 force = -0.00000011 -0.00000007 -0.00035079 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 atom 9 type 2 force = 0.00000000 0.00000000 0.00000000 atom 10 type 2 force = 0.00000000 0.00000000 0.00000000 atom 11 type 2 force = 0.00000000 0.00000000 0.00000000 atom 12 type 2 force = 0.00000000 0.00000000 0.00000000 atom 13 type 2 force = 0.00000000 0.00000000 0.00000000 atom 14 type 2 force = 0.00000000 0.00000000 0.00000000 atom 15 type 2 force = 0.00000000 0.00000000 0.00000000 atom 16 type 2 force = 0.00000000 0.00000000 0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 0.00000000 atom 18 type 2 force = 0.00000000 0.00000000 0.00000000 atom 19 type 2 force = 0.00000000 0.00000000 0.00000000 atom 20 type 2 force = 0.00000000 0.00000000 0.00000000 atom 21 type 2 force = 0.00000000 0.00000000 0.00000000 atom 22 type 2 force = 0.00000000 0.00000000 0.00000000 atom 23 type 2 force = 0.00000000 0.00000000 0.00000000 atom 24 type 2 force = 0.00000000 0.00000000 0.00000000 atom 25 type 2 force = 0.00000000 0.00000000 0.00000000 atom 26 type 2 force = 0.00000000 0.00000000 0.00000000 atom 27 type 2 force = 0.00000000 0.00000000 0.00000000 atom 28 type 2 force = 0.00000000 0.00000000 0.00000000 atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000000 0.00000000 atom 32 type 2 force = 0.00000000 0.00000000 0.00000000 atom 33 type 2 force = 0.00000000 0.00000000 0.00000000 atom 34 type 2 force = 0.00000000 0.00000000 0.00000000 atom 35 type 2 force = 0.00000000 0.00000000 0.00000000 atom 36 type 2 force = 0.00000000 0.00000000 0.00000000 atom 37 type 2 force = 0.00000000 0.00000000 0.00000000 atom 38 type 2 force = 0.00000000 0.00000000 0.00000000 atom 39 type 2 force = 0.00000000 0.00000000 0.00000000 atom 40 type 2 force = 0.00000000 0.00000000 0.00000000 atom 41 type 2 force = 0.00000000 0.00000000 0.00000000 atom 42 type 2 force = 0.00000000 0.00000000 0.00000000 atom 43 type 2 force = 0.00000000 0.00000000 0.00000000 atom 44 type 2 force = 0.00000000 0.00000000 0.00000000 atom 45 type 2 force = 0.00000000 0.00000000 0.00000000 atom 46 type 2 force = 0.00000000 0.00000000 0.00000000 atom 47 type 2 force = 0.00000000 0.00000000 0.00000000 atom 48 type 2 force = 0.00000000 0.00000000 0.00000000 atom 49 type 2 force = 0.00000000 0.00000000 0.00000000 atom 50 type 2 force = 0.00000000 0.00000000 0.00000000 atom 51 type 2 force = 0.00000000 0.00000000 0.00000000 atom 52 type 2 force = 0.00000000 0.00000000 0.00000000 atom 53 type 2 force = 0.00000000 0.00000000 0.00000000 atom 54 type 2 force = 0.00000000 0.00000000 0.00000000 atom 55 type 1 force = 0.00000000 0.00000000 0.00000000 atom 56 type 3 force = 0.00000000 0.00000000 0.00000000 atom 57 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00036339 0.00005480 -0.00071540 atom 2 type 2 force = -0.00013567 -0.00001930 -0.00069492 atom 3 type 2 force = -0.00023631 -0.00003384 -0.00059966 atom 4 type 2 force = 0.00011431 0.00006085 -0.00058019 atom 5 type 2 force = 0.00007332 -0.00024247 -0.00054354 atom 6 type 2 force = -0.00017273 -0.00014969 -0.00052378 atom 7 type 2 force = 0.00015287 0.00024291 -0.00072518 atom 8 type 2 force = -0.00013388 0.00013922 -0.00068975 atom 9 type 2 force = -0.00002840 -0.00006252 -0.00057701 atom 10 type 2 force = 0.00001665 0.00006514 -0.00048784 atom 11 type 2 force = 0.00003321 0.00016810 -0.00079348 atom 12 type 2 force = -0.00004817 0.00010139 -0.00058609 atom 13 type 2 force = -0.00003165 -0.00006807 -0.00051344 atom 14 type 2 force = 0.00008589 -0.00005103 -0.00058594 atom 15 type 2 force = -0.00005337 -0.00006455 -0.00049766 atom 16 type 2 force = -0.00006604 -0.00004300 -0.00052866 atom 17 type 2 force = 0.00005822 -0.00001751 -0.00079631 atom 18 type 2 force = 0.00002009 -0.00010009 -0.00046997 atom 19 type 2 force = -0.00011843 -0.00002617 -0.00022027 atom 20 type 2 force = -0.00006409 0.00005070 -0.00018745 atom 21 type 2 force = 0.00016894 0.00004124 -0.00016057 atom 22 type 2 force = -0.00003668 0.00002311 -0.00020963 atom 23 type 2 force = -0.00002274 0.00017773 -0.00021517 atom 24 type 2 force = 0.00005933 0.00013751 -0.00022870 atom 25 type 2 force = -0.00009790 -0.00014012 -0.00023703 atom 26 type 2 force = 0.00011688 -0.00021334 -0.00017139 atom 27 type 2 force = -0.00001548 -0.00005753 -0.00023714 atom 28 type 2 force = -0.00010910 0.00002165 0.00017249 atom 29 type 2 force = 0.00006237 0.00004749 0.00013211 atom 30 type 2 force = 0.00005026 0.00000050 0.00007624 atom 31 type 2 force = 0.00003294 0.00002807 0.00015362 atom 32 type 2 force = -0.00004468 0.00008988 0.00014072 atom 33 type 2 force = 0.00000793 0.00002857 0.00004832 atom 34 type 2 force = -0.00002446 -0.00009808 0.00019056 atom 35 type 2 force = 0.00004101 -0.00009709 0.00017736 atom 36 type 2 force = -0.00002254 -0.00001178 0.00008714 atom 37 type 2 force = 0.00000543 0.00008359 0.00027716 atom 38 type 2 force = -0.00006821 0.00010174 0.00024440 atom 39 type 2 force = 0.00006411 0.00001437 0.00012120 atom 40 type 2 force = 0.00008238 -0.00001544 0.00026701 atom 41 type 2 force = -0.00000067 0.00002411 0.00040015 atom 42 type 2 force = -0.00008822 0.00002105 0.00025243 atom 43 type 2 force = -0.00001555 -0.00001821 0.00025811 atom 44 type 2 force = 0.00007085 -0.00012393 0.00024654 atom 45 type 2 force = -0.00005539 -0.00007864 0.00028132 atom 46 type 2 force = 0.00006178 -0.00008143 0.00040087 atom 47 type 2 force = -0.00012200 -0.00007873 0.00041652 atom 48 type 2 force = 0.00006116 -0.00020039 0.00022124 atom 49 type 2 force = 0.00017141 0.00008004 0.00019286 atom 50 type 2 force = -0.00003271 0.00022427 0.00039320 atom 51 type 2 force = -0.00015037 0.00014583 0.00022620 atom 52 type 2 force = -0.00003262 0.00011053 0.00042308 atom 53 type 2 force = 0.00017909 -0.00012405 0.00035998 atom 54 type 2 force = -0.00014177 -0.00007760 0.00041675 atom 55 type 1 force = 0.00000270 0.00000220 -0.00005516 atom 56 type 3 force = 0.00001348 0.00000261 -0.00036520 atom 57 type 3 force = 0.00000761 0.00000812 0.00014291 DFT-D3 dispersion contribution to forces: atom 1 type 2 force = -0.00000002 0.00000000 0.00458195 atom 2 type 2 force = 0.00000001 0.00000000 0.00458198 atom 3 type 2 force = -0.00000000 0.00000000 0.00458198 atom 4 type 2 force = -0.00000003 -0.00000002 0.00458192 atom 5 type 2 force = 0.00000004 -0.00000002 0.00458193 atom 6 type 2 force = 0.00000000 -0.00000001 0.00458198 atom 7 type 2 force = -0.00000003 0.00000002 0.00458194 atom 8 type 2 force = 0.00000001 0.00000003 0.00458192 atom 9 type 2 force = -0.00000001 0.00000002 0.00458195 atom 10 type 2 force = 0.00000007 -0.00000002 0.00370143 atom 11 type 2 force = -0.00000005 -0.00000003 0.00370145 atom 12 type 2 force = 0.00000002 -0.00000001 0.00370149 atom 13 type 2 force = 0.00000001 0.00000007 0.00370142 atom 14 type 2 force = -0.00000000 0.00000000 0.00370140 atom 15 type 2 force = 0.00000000 0.00000006 0.00370145 atom 16 type 2 force = 0.00000000 -0.00000000 0.00370143 atom 17 type 2 force = -0.00000005 -0.00000005 0.00370142 atom 18 type 2 force = 0.00000005 -0.00000005 0.00370143 atom 19 type 2 force = 0.00000036 -0.00000021 0.00015408 atom 20 type 2 force = -0.00000036 -0.00000021 0.00015407 atom 21 type 2 force = 0.00000000 0.00000020 0.00015389 atom 22 type 2 force = -0.00000018 -0.00000010 0.00015389 atom 23 type 2 force = -0.00000001 -0.00000055 0.00015260 atom 24 type 2 force = 0.00000017 -0.00000010 0.00015389 atom 25 type 2 force = 0.00000001 0.00000042 0.00015407 atom 26 type 2 force = -0.00000046 0.00000027 0.00015259 atom 27 type 2 force = 0.00000048 0.00000028 0.00015260 atom 28 type 2 force = -0.00000001 0.00000235 -0.00014852 atom 29 type 2 force = 0.00000190 0.00000111 -0.00015338 atom 30 type 2 force = -0.00000190 0.00000110 -0.00015336 atom 31 type 2 force = 0.00000318 0.00000184 -0.00012988 atom 32 type 2 force = -0.00000319 0.00000184 -0.00012986 atom 33 type 2 force = -0.00000001 -0.00000220 -0.00015338 atom 34 type 2 force = 0.00000201 -0.00000116 -0.00014855 atom 35 type 2 force = -0.00000000 -0.00000368 -0.00012988 atom 36 type 2 force = -0.00000204 -0.00000117 -0.00014852 atom 37 type 2 force = 0.00005153 0.00009351 -0.00349475 atom 38 type 2 force = -0.00005151 0.00009351 -0.00349472 atom 39 type 2 force = 0.00000001 -0.00000001 -0.00360240 atom 40 type 2 force = 0.00010675 -0.00000213 -0.00349477 atom 41 type 2 force = 0.00000001 0.00000001 -0.00335740 atom 42 type 2 force = -0.00010674 -0.00000213 -0.00349470 atom 43 type 2 force = 0.00000000 -0.00000001 -0.00360056 atom 44 type 2 force = 0.00005523 -0.00009139 -0.00349475 atom 45 type 2 force = -0.00005522 -0.00009140 -0.00349472 atom 46 type 2 force = -0.00007098 0.00004091 -0.00419026 atom 47 type 2 force = 0.00007097 0.00004098 -0.00419029 atom 48 type 2 force = 0.00000002 -0.00003929 -0.00429326 atom 49 type 2 force = 0.00003396 0.00001959 -0.00429335 atom 50 type 2 force = -0.00000004 -0.00025287 -0.00491323 atom 51 type 2 force = -0.00003404 0.00001967 -0.00429327 atom 52 type 2 force = -0.00000006 -0.00008192 -0.00419028 atom 53 type 2 force = -0.00021901 0.00012641 -0.00491322 atom 54 type 2 force = 0.00021893 0.00012642 -0.00491321 atom 55 type 1 force = 0.00000023 0.00000014 -0.00068184 atom 56 type 3 force = 0.00000005 0.00000003 -0.00080650 atom 57 type 3 force = -0.00000005 -0.00000004 -0.00142933 Total force = 0.196555 Total SCF correction = 0.003234 DFT-D3 dispersion Force = 0.024637 Computing stress (Cartesian axis) and pressure negative rho (up, down): 1.670E-03 1.562E-03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine esm_stress_ewg_bc2 (1): FIXME: expm used but not defined %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...