Program PWSCF v.7.2 starts on 25Aug2023 at 14:22:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 7 processors MPI processes distributed on 1 nodes 1091 MiB available memory on the printing compute node when the environment starts Reading input from iron.in 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 Fe.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 4P 3D renormalized Found identity + ( 0.0000 0.0000 -0.5000) symmetry This is a supercell, fractional translations are disabled R & G space division: proc/nbgrp/npool/nimage = 7 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 621 437 131 25872 15326 2507 Max 622 438 131 25873 15330 2507 Sum 4351 3065 917 181105 107301 17549 Using Slab Decomposition bravais-lattice index = -3 lattice parameter (alat) = 10.6543 a.u. unit-cell volume = 604.7052 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 64.00 number of Kohn-Sham states= 41 kinetic-energy cutoff = 120.0000 Ry charge density cutoff = 680.0000 Ry scf convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 10.654291 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) = ( -0.500000 0.500000 0.500000 ) a(2) = ( 0.500000 -0.500000 0.500000 ) a(3) = ( 0.500000 0.500000 -0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.000000 1.000000 1.000000 ) b(2) = ( 1.000000 0.000000 1.000000 ) b(3) = ( 1.000000 1.000000 0.000000 ) PseudoPot. # 1 for Fe read from file: /home/helman/Proyectos/PSEUDOPOTENTIALS/Fe.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 9a3a2ac68ee28e6535599371f148d8c8 Pseudo is Projector augmented-wave + core cor, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.6.4.1 Shape of augmentation charge: PSQ Using radial grid of 1191 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.85000 Fe( 1.00) Starting magnetic structure atomic species magnetization Fe 1.000 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Fe tau( 2) = ( 0.2500000 0.2500000 -0.2500000 ) 3 Fe tau( 3) = ( 0.2500000 -0.2500000 0.2500000 ) 4 Fe tau( 4) = ( -0.2500000 0.2500000 0.2500000 ) 5 Fe tau( 5) = ( 0.2500000 0.2500000 0.2500000 ) 6 Fe tau( 6) = ( 0.0000000 0.0000000 0.5000000 ) 7 Fe tau( 7) = ( 0.0000000 0.5000000 0.0000000 ) 8 Fe tau( 8) = ( 0.5000000 0.0000000 0.0000000 ) number of k points= 56 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0060105 k( 2) = ( 0.1818182 0.1818182 0.0909091), wk = 0.0180316 k( 3) = ( 0.2727273 0.2727273 0.0909091), wk = 0.0180316 k( 4) = ( 0.3636364 0.3636364 0.0909091), wk = 0.0180316 k( 5) = ( 0.4545455 0.4545455 0.0909091), wk = 0.0180316 k( 6) = ( -0.0000000 -0.0000000 0.0909091), wk = 0.0045079 k( 7) = ( 0.2727273 0.1818182 0.1818182), wk = 0.0180316 k( 8) = ( 0.3636364 0.2727273 0.1818182), wk = 0.0360631 k( 9) = ( 0.4545455 0.3636364 0.1818182), wk = 0.0360631 k( 10) = ( 0.5454545 0.4545455 0.1818182), wk = 0.0180316 k( 11) = ( 0.0000000 -0.0909091 0.1818182), wk = 0.0180316 k( 12) = ( 0.4545455 0.2727273 0.2727273), wk = 0.0180316 k( 13) = ( 0.5454545 0.3636364 0.2727273), wk = 0.0360631 k( 14) = ( 0.0000000 -0.1818182 0.2727273), wk = 0.0180316 k( 15) = ( 0.0909091 -0.0909091 0.2727273), wk = 0.0180316 k( 16) = ( 0.6363636 0.3636364 0.3636364), wk = 0.0060105 k( 17) = ( -0.0000000 -0.2727273 0.3636364), wk = 0.0180316 k( 18) = ( 0.0909091 -0.1818182 0.3636364), wk = 0.0360631 k( 19) = ( -0.0000000 -0.3636364 0.4545455), wk = 0.0180316 k( 20) = ( 0.0909091 -0.2727273 0.4545455), wk = 0.0360631 k( 21) = ( 0.1818182 -0.1818182 0.4545455), wk = 0.0180316 k( 22) = ( -1.0000000 -0.4545455 -0.4545455), wk = 0.0090158 k( 23) = ( -0.9090909 -0.3636364 -0.4545455), wk = 0.0360631 k( 24) = ( -0.8181818 -0.2727273 -0.4545455), wk = 0.0360631 k( 25) = ( -0.8181818 -0.3636364 -0.3636364), wk = 0.0180316 k( 26) = ( -0.7272727 -0.2727273 -0.3636364), wk = 0.0180316 k( 27) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0060105 k( 28) = ( 0.3636364 0.3636364 0.2727273), wk = 0.0180316 k( 29) = ( 0.4545455 0.4545455 0.2727273), wk = 0.0180316 k( 30) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0045079 k( 31) = ( 0.4545455 0.3636364 0.3636364), wk = 0.0180316 k( 32) = ( 0.5454545 0.4545455 0.3636364), wk = 0.0180316 k( 33) = ( 0.0000000 -0.0909091 0.3636364), wk = 0.0180316 k( 34) = ( -0.0000000 -0.1818182 0.4545455), wk = 0.0180316 k( 35) = ( 0.0909091 -0.0909091 0.4545455), wk = 0.0180316 k( 36) = ( -0.0000000 -0.2727273 0.5454545), wk = 0.0180316 k( 37) = ( 0.0909091 -0.1818182 0.5454545), wk = 0.0360631 k( 38) = ( -1.0000000 -0.3636364 -0.3636364), wk = 0.0090158 k( 39) = ( -0.9090909 -0.2727273 -0.3636364), wk = 0.0360631 k( 40) = ( -0.8181818 -0.1818182 -0.3636364), wk = 0.0180316 k( 41) = ( -0.8181818 -0.2727273 -0.2727273), wk = 0.0180316 k( 42) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0060105 k( 43) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0045079 k( 44) = ( -0.0000000 -0.0909091 0.5454545), wk = 0.0180316 k( 45) = ( -0.0000000 -0.1818182 0.6363636), wk = 0.0180316 k( 46) = ( 0.0909091 -0.0909091 0.6363636), wk = 0.0180316 k( 47) = ( -1.0000000 -0.2727273 -0.2727273), wk = 0.0090158 k( 48) = ( -0.9090909 -0.1818182 -0.2727273), wk = 0.0360631 k( 49) = ( -0.8181818 -0.1818182 -0.1818182), wk = 0.0060105 k( 50) = ( -0.0000000 -0.0000000 0.6363636), wk = 0.0045079 k( 51) = ( -0.0000000 -0.0909091 0.7272727), wk = 0.0180316 k( 52) = ( -1.0000000 -0.1818182 -0.1818182), wk = 0.0090158 k( 53) = ( -0.9090909 -0.0909091 -0.1818182), wk = 0.0180316 k( 54) = ( -0.0000000 -0.0000000 0.8181818), wk = 0.0045079 k( 55) = ( -1.0000000 -0.0909091 -0.0909091), wk = 0.0090158 k( 56) = ( -1.0000000 -1.0000000 -1.0000000), wk = 0.0007513 Dense grid: 181105 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 107301 G-vectors FFT dimensions: ( 72, 72, 72) Estimated max dynamical RAM per process > 251.17 MB Estimated total dynamical RAM > 1.72 GB Generating pointlists ... new r_m : 0.1786 (alat units) 1.9030 (a.u.) for type 1 Initial potential from superposition of free atoms starting charge 63.9957, renormalised to 64.0000 Starting wfcs are 72 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 10.2 secs Self-consistent Calculation iteration # 1 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 34.4 secs total energy = -1133.50468307 Ry estimated scf accuracy < 3.59876563 Ry total magnetization = 18.00 Bohr mag/cell absolute magnetization = 18.75 Bohr mag/cell iteration # 2 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.62E-03, avg # of iterations = 1.6 total cpu time spent up to now is 56.3 secs total energy = -1133.94982506 Ry estimated scf accuracy < 0.43373094 Ry total magnetization = 18.00 Bohr mag/cell absolute magnetization = 18.40 Bohr mag/cell iteration # 3 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 3.4 total cpu time spent up to now is 84.5 secs total energy = -1133.77389105 Ry estimated scf accuracy < 1.16111573 Ry total magnetization = 17.01 Bohr mag/cell absolute magnetization = 17.73 Bohr mag/cell iteration # 4 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 6.6 total cpu time spent up to now is 118.9 secs total energy = -1133.69035262 Ry estimated scf accuracy < 7.14752409 Ry total magnetization = 15.09 Bohr mag/cell absolute magnetization = 15.81 Bohr mag/cell iteration # 5 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 3.9 total cpu time spent up to now is 147.1 secs total energy = -1134.06380970 Ry estimated scf accuracy < 0.39624034 Ry total magnetization = 16.54 Bohr mag/cell absolute magnetization = 17.37 Bohr mag/cell iteration # 6 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.19E-04, avg # of iterations = 1.4 total cpu time spent up to now is 168.7 secs total energy = -1134.08596422 Ry estimated scf accuracy < 0.01337081 Ry total magnetization = 16.67 Bohr mag/cell absolute magnetization = 17.51 Bohr mag/cell iteration # 7 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.09E-05, avg # of iterations = 12.2 total cpu time spent up to now is 213.0 secs total energy = -1134.09815905 Ry estimated scf accuracy < 0.05395729 Ry total magnetization = 16.75 Bohr mag/cell absolute magnetization = 17.62 Bohr mag/cell iteration # 8 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 2.1 total cpu time spent up to now is 235.2 secs total energy = -1134.10054338 Ry estimated scf accuracy < 0.00431353 Ry total magnetization = 16.71 Bohr mag/cell absolute magnetization = 17.60 Bohr mag/cell iteration # 9 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.74E-06, avg # of iterations = 3.6 total cpu time spent up to now is 259.5 secs total energy = -1134.10056602 Ry estimated scf accuracy < 0.00253562 Ry total magnetization = 16.79 Bohr mag/cell absolute magnetization = 17.67 Bohr mag/cell iteration # 10 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.96E-06, avg # of iterations = 3.4 total cpu time spent up to now is 284.6 secs total energy = -1134.10089605 Ry estimated scf accuracy < 0.00013720 Ry total magnetization = 16.76 Bohr mag/cell absolute magnetization = 17.68 Bohr mag/cell iteration # 11 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 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: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 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: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.14E-07, avg # of iterations = 14.9 total cpu time spent up to now is 340.4 secs total energy = -1134.10138284 Ry estimated scf accuracy < 0.00407136 Ry total magnetization = 16.73 Bohr mag/cell absolute magnetization = 17.67 Bohr mag/cell iteration # 12 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.14E-07, avg # of iterations = 3.0 total cpu time spent up to now is 363.6 secs total energy = -1134.10150891 Ry estimated scf accuracy < 0.00359004 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.67 Bohr mag/cell iteration # 13 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.14E-07, avg # of iterations = 1.6 total cpu time spent up to now is 385.1 secs total energy = -1134.10153845 Ry estimated scf accuracy < 0.00280446 Ry total magnetization = 16.75 Bohr mag/cell absolute magnetization = 17.67 Bohr mag/cell iteration # 14 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.14E-07, avg # of iterations = 1.8 total cpu time spent up to now is 407.4 secs total energy = -1134.10155633 Ry estimated scf accuracy < 0.00357605 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 15 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.14E-07, avg # of iterations = 1.2 total cpu time spent up to now is 428.5 secs total energy = -1134.10137672 Ry estimated scf accuracy < 0.00354861 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 16 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.14E-07, avg # of iterations = 2.5 total cpu time spent up to now is 452.9 secs total energy = -1134.10138881 Ry estimated scf accuracy < 0.00289441 Ry total magnetization = 16.76 Bohr mag/cell absolute magnetization = 17.69 Bohr mag/cell iteration # 17 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 1.4 total cpu time spent up to now is 474.2 secs total energy = -1134.10131734 Ry estimated scf accuracy < 0.00221981 Ry total magnetization = 16.77 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 18 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.14E-07, avg # of iterations = 5.6 total cpu time spent up to now is 504.8 secs total energy = -1134.10143828 Ry estimated scf accuracy < 0.00037528 Ry total magnetization = 16.78 Bohr mag/cell absolute magnetization = 17.70 Bohr mag/cell iteration # 19 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 1.6 total cpu time spent up to now is 526.9 secs total energy = -1134.10146942 Ry estimated scf accuracy < 0.00006399 Ry total magnetization = 16.76 Bohr mag/cell absolute magnetization = 17.69 Bohr mag/cell iteration # 20 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 5.2 total cpu time spent up to now is 555.6 secs total energy = -1134.10147853 Ry estimated scf accuracy < 0.00006288 Ry total magnetization = 16.75 Bohr mag/cell absolute magnetization = 17.68 Bohr mag/cell iteration # 21 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.83E-08, avg # of iterations = 2.2 total cpu time spent up to now is 579.3 secs total energy = -1134.10148678 Ry estimated scf accuracy < 0.00000448 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.67 Bohr mag/cell iteration # 22 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap 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: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 7.00E-09, avg # of iterations = 9.7 total cpu time spent up to now is 618.6 secs total energy = -1134.10149279 Ry estimated scf accuracy < 0.00000172 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 23 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap 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: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.68E-09, avg # of iterations = 3.9 total cpu time spent up to now is 643.5 secs total energy = -1134.10149658 Ry estimated scf accuracy < 0.00001070 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 24 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 665.9 secs total energy = -1134.10150003 Ry estimated scf accuracy < 0.00001634 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 25 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.68E-09, avg # of iterations = 1.8 total cpu time spent up to now is 687.8 secs total energy = -1134.10150099 Ry estimated scf accuracy < 0.00001933 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 26 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.68E-09, avg # of iterations = 1.2 total cpu time spent up to now is 708.9 secs total energy = -1134.10150183 Ry estimated scf accuracy < 0.00001620 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 27 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.68E-09, avg # of iterations = 6.6 total cpu time spent up to now is 741.4 secs total energy = -1134.10150384 Ry estimated scf accuracy < 0.00001335 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 28 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.68E-09, avg # of iterations = 1.4 total cpu time spent up to now is 762.9 secs total energy = -1134.10150412 Ry estimated scf accuracy < 0.00001394 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 29 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 1.2 total cpu time spent up to now is 784.0 secs total energy = -1134.10150430 Ry estimated scf accuracy < 0.00001389 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 30 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 1.6 total cpu time spent up to now is 806.0 secs total energy = -1134.10150455 Ry estimated scf accuracy < 0.00000780 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 31 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 1.2 total cpu time spent up to now is 827.1 secs total energy = -1134.10150462 Ry estimated scf accuracy < 0.00000521 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 32 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 1.9 total cpu time spent up to now is 849.5 secs total energy = -1134.10150426 Ry estimated scf accuracy < 0.00000241 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 33 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 2.1 total cpu time spent up to now is 874.2 secs total energy = -1134.10150440 Ry estimated scf accuracy < 0.00001140 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 34 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 897.3 secs total energy = -1134.10150509 Ry estimated scf accuracy < 0.00000165 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 35 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 1.2 total cpu time spent up to now is 918.4 secs total energy = -1134.10150513 Ry estimated scf accuracy < 0.00000111 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 36 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.74E-09, avg # of iterations = 1.9 total cpu time spent up to now is 940.5 secs total energy = -1134.10150512 Ry estimated scf accuracy < 0.00000061 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 37 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.59E-10, avg # of iterations = 8.0 total cpu time spent up to now is 971.6 secs total energy = -1134.10150573 Ry estimated scf accuracy < 0.00000237 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 38 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.59E-10, avg # of iterations = 1.7 total cpu time spent up to now is 993.5 secs total energy = -1134.10150595 Ry estimated scf accuracy < 0.00000551 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 39 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.59E-10, avg # of iterations = 1.1 total cpu time spent up to now is 1014.5 secs total energy = -1134.10150605 Ry estimated scf accuracy < 0.00000311 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 40 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.59E-10, avg # of iterations = 1.7 total cpu time spent up to now is 1036.7 secs total energy = -1134.10150617 Ry estimated scf accuracy < 0.00000092 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 41 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.59E-10, avg # of iterations = 1.4 total cpu time spent up to now is 1058.2 secs total energy = -1134.10150622 Ry estimated scf accuracy < 0.00000039 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 42 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.16E-10, avg # of iterations = 2.1 total cpu time spent up to now is 1080.5 secs total energy = -1134.10150626 Ry estimated scf accuracy < 0.00000040 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 43 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.16E-10, avg # of iterations = 2.9 total cpu time spent up to now is 1103.9 secs total energy = -1134.10150633 Ry estimated scf accuracy < 0.00000112 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 44 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1126.2 secs total energy = -1134.10150633 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 45 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.68E-10, avg # of iterations = 1.1 total cpu time spent up to now is 1147.1 secs total energy = -1134.10150632 Ry estimated scf accuracy < 0.00000084 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 46 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.68E-10, avg # of iterations = 2.8 total cpu time spent up to now is 1170.4 secs total energy = -1134.10150643 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 47 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged 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 c_bands: 2 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.27E-11, avg # of iterations = 13.4 total cpu time spent up to now is 1216.1 secs total energy = -1134.10150648 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 48 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.27E-11, avg # of iterations = 4.4 total cpu time spent up to now is 1239.9 secs total energy = -1134.10150653 Ry estimated scf accuracy < 0.00000048 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 49 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.27E-11, avg # of iterations = 3.2 total cpu time spent up to now is 1263.3 secs total energy = -1134.10150655 Ry estimated scf accuracy < 0.00000028 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 50 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.27E-11, avg # of iterations = 5.8 total cpu time spent up to now is 1290.9 secs total energy = -1134.10150655 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 51 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.27E-11, avg # of iterations = 2.1 total cpu time spent up to now is 1312.9 secs total energy = -1134.10150656 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 52 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.27E-11, avg # of iterations = 1.6 total cpu time spent up to now is 1334.3 secs total energy = -1134.10150657 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 53 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.27E-11, avg # of iterations = 1.7 total cpu time spent up to now is 1355.8 secs total energy = -1134.10150657 Ry estimated scf accuracy < 0.00000022 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 54 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.27E-11, avg # of iterations = 1.8 total cpu time spent up to now is 1377.6 secs total energy = -1134.10150658 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 55 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.27E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1401.1 secs total energy = -1134.10150640 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 56 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 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 c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged 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 c_bands: 3 eigenvalues not converged c_bands: 5 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 = 2.27E-11, avg # of iterations = 14.7 total cpu time spent up to now is 1457.5 secs total energy = -1134.10150667 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 57 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.27E-11, avg # of iterations = 3.4 total cpu time spent up to now is 1481.1 secs total energy = -1134.10150668 Ry estimated scf accuracy < 5.2E-09 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 58 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.07E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1505.6 secs total energy = -1134.10150740 Ry estimated scf accuracy < 0.00000088 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 59 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.07E-12, avg # of iterations = 1.6 total cpu time spent up to now is 1527.1 secs total energy = -1134.10150742 Ry estimated scf accuracy < 0.00000087 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 60 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.07E-12, avg # of iterations = 1.5 total cpu time spent up to now is 1548.5 secs total energy = -1134.10150743 Ry estimated scf accuracy < 0.00000084 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 61 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.07E-12, avg # of iterations = 5.1 total cpu time spent up to now is 1574.2 secs total energy = -1134.10150744 Ry estimated scf accuracy < 0.00000077 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 62 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.07E-12, avg # of iterations = 5.3 total cpu time spent up to now is 1600.9 secs total energy = -1134.10150744 Ry estimated scf accuracy < 0.00000069 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 63 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.07E-12, avg # of iterations = 9.8 total cpu time spent up to now is 1638.7 secs total energy = -1134.10150744 Ry estimated scf accuracy < 0.00000061 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 64 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.07E-12, avg # of iterations = 3.4 total cpu time spent up to now is 1663.5 secs total energy = -1134.10150745 Ry estimated scf accuracy < 0.00000076 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 65 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.07E-12, avg # of iterations = 5.2 total cpu time spent up to now is 1692.2 secs total energy = -1134.10150746 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 66 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.07E-12, avg # of iterations = 1.1 total cpu time spent up to now is 1713.0 secs total energy = -1134.10150720 Ry estimated scf accuracy < 0.00000046 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 67 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 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 c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 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: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.07E-12, avg # of iterations = 15.3 total cpu time spent up to now is 1776.1 secs total energy = -1134.10150745 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 68 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.07E-12, avg # of iterations = 8.1 total cpu time spent up to now is 1812.5 secs total energy = -1134.10150747 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 69 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.07E-12, avg # of iterations = 6.6 total cpu time spent up to now is 1846.8 secs total energy = -1134.10150748 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell iteration # 70 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.07E-12, avg # of iterations = 2.1 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.179) charge= 6.4203 magn= 2.1799 atom 2 (R=0.179) charge= 6.4206 magn= 2.1390 atom 3 (R=0.179) charge= 6.4206 magn= 2.1390 atom 4 (R=0.179) charge= 6.4206 magn= 2.1390 atom 5 (R=0.179) charge= 6.4206 magn= 2.1390 atom 6 (R=0.179) charge= 6.4207 magn= 2.1254 atom 7 (R=0.179) charge= 6.4207 magn= 2.1254 atom 8 (R=0.179) charge= 6.4207 magn= 2.1254 total cpu time spent up to now is 1869.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 13.5268 ev ! total energy = -1134.10150748 Ry total all-electron energy = -20364.552422 Ry estimated scf accuracy < 9.9E-11 Ry smearing contrib. (-TS) = -0.00013738 Ry internal energy E=F+TS = -1134.10137010 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = 44.21033152 Ry hartree contribution = 65.77160268 Ry xc contribution = -246.80651220 Ry ewald contribution = -349.77221540 Ry one-center paw contrib. = -647.50457670 Ry total magnetization = 16.74 Bohr mag/cell absolute magnetization = 17.66 Bohr mag/cell convergence has been achieved in 70 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 8 type 1 force = -0.00000000 -0.00000000 -0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 7 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 7 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 8 type 1 force = 0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = -0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 -0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 6 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 7 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 8 type 1 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 18.89 0.00012841 0.00000000 0.00000000 18.89 0.00 0.00 0.00000000 0.00012841 -0.00000000 0.00 18.89 -0.00 0.00000000 -0.00000000 0.00012841 0.00 -0.00 18.89 Writing all to output data dir ./temp/Fe.save/ init_run : 9.82s CPU 10.07s WALL ( 1 calls) electrons : 1832.96s CPU 1859.78s WALL ( 1 calls) forces : 2.97s CPU 3.05s WALL ( 1 calls) stress : 43.77s CPU 44.02s WALL ( 1 calls) Called by init_run: wfcinit : 9.03s CPU 9.21s WALL ( 1 calls) potinit : 0.55s CPU 0.58s WALL ( 1 calls) hinit0 : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 1545.86s CPU 1563.94s WALL ( 70 calls) sum_band : 227.62s CPU 233.93s WALL ( 70 calls) v_of_rho : 6.55s CPU 6.73s WALL ( 71 calls) newd : 6.61s CPU 8.66s WALL ( 71 calls) PAW_pot : 44.02s CPU 44.18s WALL ( 71 calls) mix_rho : 1.87s CPU 1.91s WALL ( 70 calls) Called by c_bands: init_us_2 : 43.04s CPU 43.49s WALL ( 16016 calls) init_us_2:cp : 42.93s CPU 43.43s WALL ( 16016 calls) cegterg : 1145.42s CPU 1161.83s WALL ( 7844 calls) Called by *egterg: cdiaghg : 58.55s CPU 58.97s WALL ( 38033 calls) h_psi : 807.71s CPU 821.01s WALL ( 38145 calls) s_psi : 69.98s CPU 70.57s WALL ( 38145 calls) g_psi : 2.63s CPU 2.65s WALL ( 30189 calls) Called by h_psi: h_psi:calbec : 80.45s CPU 81.68s WALL ( 38145 calls) vloc_psi : 640.61s CPU 651.95s WALL ( 38145 calls) add_vuspsi : 76.06s CPU 76.71s WALL ( 38145 calls) General routines calbec : 103.76s CPU 105.36s WALL ( 46545 calls) fft : 1.97s CPU 2.16s WALL ( 1813 calls) ffts : 0.21s CPU 0.21s WALL ( 282 calls) fftw : 571.86s CPU 581.82s WALL ( 1973638 calls) interpolate : 0.49s CPU 0.52s WALL ( 142 calls) Parallel routines PWSCF : 31m30.14s CPU 31m58.21s WALL This run was terminated on: 14:54:48 25Aug2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=