Program PWSCF v.6.5 starts on 5Aug2020 at 19:27:47 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); 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 20 processor cores Number of MPI processes: 20 Threads/MPI process: 1 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 20 Fft bands division: nmany = 1 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) = 3 file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 626 208 56 111816 21514 2976 Max 627 209 57 111832 21525 2981 Sum 12523 4177 1123 2236485 430451 59557 bravais-lattice index = 4 lattice parameter (alat) = 11.2420 a.u. unit-cell volume = 2424.2636 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 120.0000 Ry charge density cutoff = 1440.0000 Ry convergence threshold = 1.0E-04 mixing beta = 0.7000 number of iterations used = 8 local-TF mixing Exchange-correlation= LDA ( 1 1 0 0 0 0 0) nstep = 50 celldm(1)= 11.241981 celldm(2)= 0.000000 celldm(3)= 1.970247 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 1.970247 ) 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 0.507551 ) PseudoPot. # 1 for Fe read from file: /home/poonam/node5.6/pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /home/poonam/node5.6/pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for S read from file: /home/poonam/node5.6/pseudo/S.pz-n-rrkjus_psl.0.1.UPF MD5 check sum: fce4376d1d3ac8b10d990fc1f69cce3a Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1151 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 Fe1 8.00 1.00000 Fe( 1.00) Fe2 8.00 1.00000 Fe( 1.00) S 6.00 1.00000 S ( 1.00) Starting magnetic structure atomic species magnetization Fe1 0.500 Fe2 -0.500 S 0.000 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe1 2 7.1000 0.0000 0.0000 0.0000 Fe2 2 7.1000 0.0000 0.0000 0.0000 6 Sym. Ops. (no inversion) found ( 3 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Fe1 tau( 1) = ( 0.3594264 0.0624582 0.2399218 ) 2 Fe1 tau( 2) = ( 0.7661964 0.2800433 0.2399218 ) 3 Fe1 tau( 3) = ( 0.3743772 0.5235239 0.2399218 ) 4 Fe2 tau( 4) = ( 0.3594264 0.0624582 0.7452018 ) 5 Fe2 tau( 5) = ( 0.7661964 0.2800433 0.7452018 ) 6 Fe2 tau( 6) = ( 0.3743772 0.5235239 0.7452018 ) 7 Fe2 tau( 7) = ( -0.1256228 0.3425015 1.7303254 ) 8 Fe2 tau( 8) = ( -0.1405736 0.8035672 1.7303254 ) 9 Fe2 tau( 9) = ( 0.2661964 0.5859821 1.7303254 ) 10 Fe1 tau( 10) = ( -0.1256228 0.3425015 1.2250453 ) 11 Fe1 tau( 11) = ( -0.1405736 0.8035672 1.2250453 ) 12 Fe1 tau( 12) = ( 0.2661964 0.5859821 1.2250453 ) 13 S tau( 13) = ( 0.0000000 0.0000000 0.0000000 ) 14 S tau( 14) = ( 0.0000000 0.0000000 0.9851236 ) 15 S tau( 15) = ( -0.0000000 0.5773503 0.0495354 ) 16 S tau( 16) = ( -0.0000000 0.5773503 0.9355882 ) 17 S tau( 17) = ( 0.5000000 0.2886751 1.9207117 ) 18 S tau( 18) = ( 0.5000000 0.2886751 1.0346589 ) 19 S tau( 19) = ( 0.1643325 0.8659802 0.4925618 ) 20 S tau( 20) = ( -0.3321271 0.5753515 0.4925618 ) 21 S tau( 21) = ( 0.1677945 0.2907192 0.4925618 ) 22 S tau( 22) = ( 0.6677945 0.5753062 1.4776853 ) 23 S tau( 23) = ( 0.6643325 0.0000453 1.4776853 ) 24 S tau( 24) = ( 0.1678729 0.2906739 1.4776853 ) number of k points= 65 Marzari-Vanderbilt smearing, width (Ry)= 0.0600 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.0634438), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.1268876), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.1903315), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.2537753), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.0634438), wk = 0.0234375 k( 8) = ( 0.0000000 0.1443376 0.1268876), wk = 0.0234375 k( 9) = ( 0.0000000 0.1443376 0.1903315), wk = 0.0234375 k( 10) = ( 0.0000000 0.1443376 -0.2537753), wk = 0.0117188 k( 11) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0117188 k( 12) = ( 0.0000000 0.2886751 0.0634438), wk = 0.0234375 k( 13) = ( 0.0000000 0.2886751 0.1268876), wk = 0.0234375 k( 14) = ( 0.0000000 0.2886751 0.1903315), wk = 0.0234375 k( 15) = ( 0.0000000 0.2886751 -0.2537753), wk = 0.0117188 k( 16) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0117188 k( 17) = ( 0.0000000 0.4330127 0.0634438), wk = 0.0234375 k( 18) = ( 0.0000000 0.4330127 0.1268876), wk = 0.0234375 k( 19) = ( 0.0000000 0.4330127 0.1903315), wk = 0.0234375 k( 20) = ( 0.0000000 0.4330127 -0.2537753), wk = 0.0117188 k( 21) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0058594 k( 22) = ( 0.0000000 -0.5773503 0.0634438), wk = 0.0117188 k( 23) = ( 0.0000000 -0.5773503 0.1268876), wk = 0.0117188 k( 24) = ( 0.0000000 -0.5773503 0.1903315), wk = 0.0117188 k( 25) = ( 0.0000000 -0.5773503 -0.2537753), wk = 0.0058594 k( 26) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0117188 k( 27) = ( 0.1250000 0.2165064 0.0634438), wk = 0.0117188 k( 28) = ( 0.1250000 0.2165064 0.1268876), wk = 0.0117188 k( 29) = ( 0.1250000 0.2165064 0.1903315), wk = 0.0117188 k( 30) = ( 0.1250000 0.2165064 -0.2537753), wk = 0.0117188 k( 31) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0234375 k( 32) = ( 0.1250000 0.3608439 0.0634438), wk = 0.0234375 k( 33) = ( 0.1250000 0.3608439 0.1268876), wk = 0.0234375 k( 34) = ( 0.1250000 0.3608439 0.1903315), wk = 0.0234375 k( 35) = ( 0.1250000 0.3608439 -0.2537753), wk = 0.0234375 k( 36) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0234375 k( 37) = ( 0.1250000 0.5051815 0.0634438), wk = 0.0234375 k( 38) = ( 0.1250000 0.5051815 0.1268876), wk = 0.0234375 k( 39) = ( 0.1250000 0.5051815 0.1903315), wk = 0.0234375 k( 40) = ( 0.1250000 0.5051815 -0.2537753), wk = 0.0234375 k( 41) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0117188 k( 42) = ( 0.2500000 0.4330127 0.0634438), wk = 0.0117188 k( 43) = ( 0.2500000 0.4330127 0.1268876), wk = 0.0117188 k( 44) = ( 0.2500000 0.4330127 0.1903315), wk = 0.0117188 k( 45) = ( 0.2500000 0.4330127 -0.2537753), wk = 0.0117188 k( 46) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0117188 k( 47) = ( 0.2500000 0.5773503 0.0634438), wk = 0.0117188 k( 48) = ( 0.2500000 0.5773503 0.1268876), wk = 0.0117188 k( 49) = ( 0.2500000 0.5773503 0.1903315), wk = 0.0117188 k( 50) = ( 0.2500000 0.5773503 -0.2537753), wk = 0.0117188 k( 51) = ( -0.1250000 -0.2165064 0.0634438), wk = 0.0117188 k( 52) = ( -0.1250000 -0.2165064 0.1268876), wk = 0.0117188 k( 53) = ( -0.1250000 -0.2165064 0.1903315), wk = 0.0117188 k( 54) = ( -0.1250000 -0.3608439 0.0634438), wk = 0.0234375 k( 55) = ( -0.1250000 -0.3608439 0.1268876), wk = 0.0234375 k( 56) = ( -0.1250000 -0.3608439 0.1903315), wk = 0.0234375 k( 57) = ( -0.1250000 -0.5051815 0.0634438), wk = 0.0234375 k( 58) = ( -0.1250000 -0.5051815 0.1268876), wk = 0.0234375 k( 59) = ( -0.1250000 -0.5051815 0.1903315), wk = 0.0234375 k( 60) = ( -0.2500000 -0.4330127 0.0634438), wk = 0.0117188 k( 61) = ( -0.2500000 -0.4330127 0.1268876), wk = 0.0117188 k( 62) = ( -0.2500000 -0.4330127 0.1903315), wk = 0.0117188 k( 63) = ( -0.2500000 -0.5773503 0.0634438), wk = 0.0117188 k( 64) = ( -0.2500000 -0.5773503 0.1268876), wk = 0.0117188 k( 65) = ( -0.2500000 -0.5773503 0.1903315), wk = 0.0117188 Dense grid: 2236485 G-vectors FFT dimensions: ( 135, 135, 270) Smooth grid: 430451 G-vectors FFT dimensions: ( 80, 80, 160) Estimated max dynamical RAM per process > 1.46 GB Estimated total dynamical RAM > 29.10 GB Generating pointlists ... new r_m : 0.1612 (alat units) 1.8118 (a.u.) for type 1 new r_m : 0.1612 (alat units) 1.8118 (a.u.) for type 2 new r_m : 0.1612 (alat units) 1.8118 (a.u.) for type 3 Initial potential from superposition of free atoms starting charge 167.99397, renormalised to 168.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 7.10000000 U( 2) = 7.10000000 atom 1 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 atomic mag. moment = 4.00000 atom 2 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 atomic mag. moment = 4.00000 atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 atomic mag. moment = 4.00000 atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 spin 1 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -4.00000 atom 5 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 spin 1 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -4.00000 atom 6 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 spin 1 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -4.00000 atom 7 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 spin 1 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -4.00000 atom 8 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 spin 1 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -4.00000 atom 9 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000 spin 1 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atomic mag. moment = -4.00000 atom 10 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 atomic mag. moment = 4.00000 atom 11 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 atomic mag. moment = 4.00000 atom 12 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 spin 2 eigenvalues: 0.200 0.200 0.200 0.200 0.200 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 0.000 0.000 0.000 0.000 0.000 0.200 atomic mag. moment = 4.00000 N of occupied +U levels = 72.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfcs are 120 randomized atomic wfcs total cpu time spent up to now is 167.3 secs Self-consistent Calculation iteration # 1 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 --- enter write_ns --- LDA+U parameters: U( 1) = 7.10000000 U( 2) = 7.10000000 atom 1 Tr[ns(na)] (up, down, total) = 4.93327 1.20983 6.14311 spin 1 eigenvalues: 0.982 0.984 0.987 0.990 0.990 eigenvectors: 0.058 0.243 0.640 0.038 0.021 0.105 0.684 0.100 0.101 0.010 0.687 0.021 0.119 0.053 0.120 0.006 0.039 0.131 0.732 0.093 0.145 0.013 0.009 0.076 0.757 occupations: 0.986 -0.001 -0.001 -0.000 -0.001 -0.001 0.985 0.001 0.001 0.000 -0.001 0.001 0.984 -0.000 -0.003 -0.000 0.001 -0.000 0.989 0.000 -0.001 0.000 -0.003 0.000 0.989 spin 2 eigenvalues: 0.177 0.205 0.208 0.299 0.322 eigenvectors: 0.011 0.228 0.267 0.056 0.439 0.314 0.397 0.027 0.127 0.135 0.281 0.027 0.479 0.178 0.035 0.127 0.039 0.216 0.373 0.245 0.267 0.310 0.012 0.266 0.146 occupations: 0.262 0.019 0.021 0.025 -0.042 0.019 0.224 -0.015 0.047 -0.007 0.021 -0.015 0.219 -0.007 -0.037 0.025 0.047 -0.007 0.265 0.012 -0.042 -0.007 -0.037 0.012 0.239 atomic mag. moment = 3.72344 atom 2 Tr[ns(na)] (up, down, total) = 4.93327 1.20983 6.14311 spin 1 eigenvalues: 0.982 0.984 0.987 0.990 0.990 eigenvectors: 0.058 0.243 0.640 0.038 0.021 0.309 0.291 0.209 0.128 0.062 0.483 0.414 0.010 0.026 0.067 0.085 0.039 0.070 0.444 0.362 0.065 0.013 0.071 0.363 0.488 occupations: 0.986 0.002 -0.000 -0.001 0.001 0.002 0.985 -0.001 0.002 -0.001 -0.000 -0.001 0.984 0.001 -0.002 -0.001 0.002 0.001 0.989 0.000 0.001 -0.001 -0.002 0.000 0.989 spin 2 eigenvalues: 0.177 0.205 0.208 0.299 0.322 eigenvectors: 0.011 0.228 0.267 0.056 0.439 0.547 0.030 0.268 0.035 0.120 0.049 0.394 0.237 0.271 0.050 0.391 0.147 0.107 0.020 0.335 0.003 0.201 0.121 0.619 0.056 occupations: 0.262 -0.028 0.006 -0.049 -0.001 -0.028 0.208 0.005 0.039 -0.003 0.006 0.005 0.236 -0.012 -0.044 -0.049 0.039 -0.012 0.235 0.005 -0.001 -0.003 -0.044 0.005 0.270 atomic mag. moment = 3.72344 atom 3 Tr[ns(na)] (up, down, total) = 4.93327 1.20983 6.14311 spin 1 eigenvalues: 0.982 0.984 0.987 0.990 0.990 eigenvectors: 0.058 0.243 0.640 0.038 0.021 0.774 0.083 0.020 0.002 0.122 0.018 0.622 0.200 0.152 0.007 0.134 0.000 0.010 0.036 0.820 0.016 0.052 0.131 0.772 0.029 occupations: 0.986 -0.001 0.002 0.001 0.000 -0.001 0.983 -0.000 0.003 0.001 0.002 -0.000 0.986 -0.000 -0.001 0.001 0.003 -0.000 0.989 -0.000 0.000 0.001 -0.001 -0.000 0.989 spin 2 eigenvalues: 0.177 0.205 0.208 0.299 0.322 eigenvectors: 0.011 0.228 0.267 0.056 0.439 0.032 0.209 0.463 0.296 0.000 0.563 0.215 0.042 0.010 0.170 0.072 0.337 0.019 0.565 0.007 0.322 0.012 0.209 0.074 0.384 occupations: 0.262 0.009 -0.027 0.024 0.043 0.009 0.233 0.009 0.039 -0.012 -0.027 0.009 0.210 -0.003 -0.045 0.024 0.039 -0.003 0.257 -0.017 0.043 -0.012 -0.045 -0.017 0.248 atomic mag. moment = 3.72344 atom 4 Tr[ns(na)] (up, down, total) = 1.20985 4.93328 6.14313 spin 1 eigenvalues: 0.177 0.205 0.208 0.299 0.322 eigenvectors: 0.011 0.229 0.266 0.056 0.439 0.314 0.396 0.027 0.127 0.135 0.281 0.026 0.479 0.178 0.035 0.127 0.038 0.217 0.373 0.245 0.267 0.310 0.012 0.266 0.146 occupations: 0.262 -0.019 -0.021 0.025 -0.042 -0.019 0.224 -0.015 -0.047 0.007 -0.021 -0.015 0.219 0.007 0.037 0.025 -0.047 0.007 0.265 0.012 -0.042 0.007 0.037 0.012 0.239 spin 2 eigenvalues: 0.982 0.984 0.987 0.990 0.990 eigenvectors: 0.058 0.244 0.640 0.038 0.020 0.105 0.683 0.101 0.101 0.010 0.687 0.021 0.119 0.053 0.120 0.006 0.039 0.131 0.734 0.091 0.145 0.013 0.009 0.075 0.759 occupations: 0.986 0.001 0.001 -0.000 -0.001 0.001 0.985 0.001 -0.001 -0.000 0.001 0.001 0.984 0.000 0.003 -0.000 -0.001 0.000 0.989 0.000 -0.001 -0.000 0.003 0.000 0.989 atomic mag. moment = -3.72343 atom 5 Tr[ns(na)] (up, down, total) = 1.20985 4.93328 6.14313 spin 1 eigenvalues: 0.177 0.205 0.208 0.299 0.322 eigenvectors: 0.011 0.229 0.266 0.056 0.439 0.547 0.030 0.268 0.035 0.120 0.049 0.392 0.238 0.271 0.050 0.391 0.148 0.106 0.020 0.335 0.003 0.200 0.122 0.619 0.056 occupations: 0.262 0.028 -0.006 -0.049 -0.001 0.028 0.208 0.005 -0.039 0.003 -0.006 0.005 0.236 0.012 0.044 -0.049 -0.039 0.012 0.235 0.005 -0.001 0.003 0.044 0.005 0.270 spin 2 eigenvalues: 0.982 0.984 0.987 0.990 0.990 eigenvectors: 0.058 0.244 0.640 0.038 0.020 0.309 0.291 0.210 0.128 0.063 0.483 0.413 0.011 0.026 0.067 0.085 0.039 0.070 0.442 0.364 0.065 0.013 0.070 0.366 0.485 occupations: 0.986 -0.002 0.000 -0.001 0.001 -0.002 0.985 -0.001 -0.002 0.001 0.000 -0.001 0.984 -0.001 0.002 -0.001 -0.002 -0.001 0.989 0.000 0.001 0.001 0.002 0.000 0.989 atomic mag. moment = -3.72343 atom 6 Tr[ns(na)] (up, down, total) = 1.20985 4.93328 6.14313 spin 1 eigenvalues: 0.177 0.205 0.208 0.299 0.322 eigenvectors: 0.011 0.229 0.266 0.056 0.439 0.032 0.207 0.464 0.296 0.000 0.563 0.216 0.042 0.010 0.170 0.072 0.336 0.020 0.565 0.007 0.322 0.012 0.209 0.074 0.384 occupations: 0.262 -0.009 0.027 0.024 0.043 -0.009 0.233 0.009 -0.039 0.012 0.027 0.009 0.210 0.003 0.045 0.024 -0.039 0.003 0.257 -0.017 0.043 0.012 0.045 -0.017 0.248 spin 2 eigenvalues: 0.982 0.984 0.987 0.990 0.990 eigenvectors: 0.058 0.244 0.640 0.038 0.020 0.774 0.082 0.020 0.002 0.122 0.018 0.622 0.201 0.152 0.008 0.135 0.000 0.010 0.037 0.819 0.016 0.052 0.130 0.772 0.030 occupations: 0.986 0.001 -0.002 0.001 0.000 0.001 0.983 -0.000 -0.003 -0.001 -0.002 -0.000 0.986 0.000 0.001 0.001 -0.003 0.000 0.989 -0.000 0.000 -0.001 0.001 -0.000 0.989 atomic mag. moment = -3.72343 atom 7 Tr[ns(na)] (up, down, total) = 1.20985 4.93328 6.14313 spin 1 eigenvalues: 0.177 0.205 0.208 0.299 0.322 eigenvectors: 0.011 0.229 0.266 0.056 0.439 0.032 0.207 0.464 0.296 0.000 0.563 0.216 0.042 0.010 0.170 0.072 0.336 0.020 0.565 0.007 0.322 0.012 0.209 0.074 0.384 occupations: 0.262 -0.009 -0.027 0.024 -0.043 -0.009 0.233 -0.009 -0.039 -0.012 -0.027 -0.009 0.210 -0.003 0.045 0.024 -0.039 -0.003 0.257 0.017 -0.043 -0.012 0.045 0.017 0.248 spin 2 eigenvalues: 0.982 0.984 0.987 0.990 0.990 eigenvectors: 0.058 0.244 0.640 0.038 0.020 0.774 0.082 0.020 0.002 0.122 0.018 0.622 0.201 0.152 0.008 0.135 0.000 0.010 0.037 0.819 0.016 0.052 0.130 0.772 0.030 occupations: 0.986 0.001 0.002 0.001 -0.000 0.001 0.983 0.000 -0.003 0.001 0.002 0.000 0.986 -0.000 0.001 0.001 -0.003 -0.000 0.989 0.000 -0.000 0.001 0.001 0.000 0.989 atomic mag. moment = -3.72343 atom 8 Tr[ns(na)] (up, down, total) = 1.20985 4.93328 6.14313 spin 1 eigenvalues: 0.177 0.205 0.208 0.299 0.322 eigenvectors: 0.011 0.229 0.266 0.056 0.439 0.314 0.396 0.027 0.127 0.135 0.281 0.026 0.479 0.178 0.035 0.127 0.038 0.217 0.373 0.245 0.267 0.310 0.012 0.266 0.146 occupations: 0.262 -0.019 0.021 0.025 0.042 -0.019 0.224 0.015 -0.047 -0.007 0.021 0.015 0.219 -0.007 0.037 0.025 -0.047 -0.007 0.265 -0.012 0.042 -0.007 0.037 -0.012 0.239 spin 2 eigenvalues: 0.982 0.984 0.987 0.990 0.990 eigenvectors: 0.058 0.244 0.640 0.038 0.020 0.105 0.683 0.101 0.101 0.010 0.687 0.021 0.119 0.053 0.120 0.006 0.039 0.131 0.734 0.091 0.145 0.013 0.009 0.075 0.759 occupations: 0.986 0.001 -0.001 -0.000 0.001 0.001 0.985 -0.001 -0.001 0.000 -0.001 -0.001 0.984 -0.000 0.003 -0.000 -0.001 -0.000 0.989 -0.000 0.001 0.000 0.003 -0.000 0.989 atomic mag. moment = -3.72343 atom 9 Tr[ns(na)] (up, down, total) = 1.20985 4.93328 6.14313 spin 1 eigenvalues: 0.177 0.205 0.208 0.299 0.322 eigenvectors: 0.011 0.229 0.266 0.056 0.439 0.547 0.030 0.268 0.035 0.120 0.049 0.392 0.238 0.271 0.050 0.391 0.148 0.106 0.020 0.335 0.003 0.200 0.122 0.619 0.056 occupations: 0.262 0.028 0.006 -0.049 0.001 0.028 0.208 -0.005 -0.039 -0.003 0.006 -0.005 0.236 -0.012 0.044 -0.049 -0.039 -0.012 0.235 -0.005 0.001 -0.003 0.044 -0.005 0.270 spin 2 eigenvalues: 0.982 0.984 0.987 0.990 0.990 eigenvectors: 0.058 0.244 0.640 0.038 0.020 0.309 0.291 0.210 0.128 0.063 0.483 0.413 0.011 0.026 0.067 0.085 0.039 0.070 0.442 0.364 0.065 0.013 0.070 0.366 0.485 occupations: 0.986 -0.002 -0.000 -0.001 -0.001 -0.002 0.985 0.001 -0.002 -0.001 -0.000 0.001 0.984 0.001 0.002 -0.001 -0.002 0.001 0.989 -0.000 -0.001 -0.001 0.002 -0.000 0.989 atomic mag. moment = -3.72343 atom 10 Tr[ns(na)] (up, down, total) = 4.93327 1.20983 6.14311 spin 1 eigenvalues: 0.982 0.984 0.987 0.990 0.990 eigenvectors: 0.058 0.243 0.640 0.038 0.021 0.774 0.083 0.020 0.002 0.122 0.018 0.622 0.200 0.152 0.007 0.134 0.000 0.010 0.036 0.820 0.016 0.052 0.131 0.772 0.029 occupations: 0.986 -0.001 -0.002 0.001 -0.000 -0.001 0.983 0.000 0.003 -0.001 -0.002 0.000 0.986 0.000 -0.001 0.001 0.003 0.000 0.989 0.000 -0.000 -0.001 -0.001 0.000 0.989 spin 2 eigenvalues: 0.177 0.205 0.208 0.299 0.322 eigenvectors: 0.011 0.228 0.267 0.056 0.439 0.032 0.209 0.463 0.296 0.000 0.563 0.215 0.042 0.010 0.170 0.072 0.337 0.019 0.565 0.007 0.322 0.012 0.209 0.074 0.384 occupations: 0.262 0.009 0.027 0.024 -0.043 0.009 0.233 -0.009 0.039 0.012 0.027 -0.009 0.210 0.003 -0.045 0.024 0.039 0.003 0.257 0.017 -0.043 0.012 -0.045 0.017 0.248 atomic mag. moment = 3.72344 atom 11 Tr[ns(na)] (up, down, total) = 4.93327 1.20983 6.14311 spin 1 eigenvalues: 0.982 0.984 0.987 0.990 0.990 eigenvectors: 0.058 0.243 0.640 0.038 0.021 0.105 0.684 0.100 0.101 0.010 0.687 0.021 0.119 0.053 0.120 0.006 0.039 0.131 0.732 0.093 0.145 0.013 0.009 0.076 0.757 occupations: 0.986 -0.001 0.001 -0.000 0.001 -0.001 0.985 -0.001 0.001 -0.000 0.001 -0.001 0.984 0.000 -0.003 -0.000 0.001 0.000 0.989 -0.000 0.001 -0.000 -0.003 -0.000 0.989 spin 2 eigenvalues: 0.177 0.205 0.208 0.299 0.322 eigenvectors: 0.011 0.228 0.267 0.056 0.439 0.314 0.397 0.027 0.127 0.135 0.281 0.027 0.479 0.178 0.035 0.127 0.039 0.216 0.373 0.245 0.267 0.310 0.012 0.266 0.146 occupations: 0.262 0.019 -0.021 0.025 0.042 0.019 0.224 0.015 0.047 0.007 -0.021 0.015 0.219 0.007 -0.037 0.025 0.047 0.007 0.265 -0.012 0.042 0.007 -0.037 -0.012 0.239 atomic mag. moment = 3.72344 atom 12 Tr[ns(na)] (up, down, total) = 4.93327 1.20983 6.14311 spin 1 eigenvalues: 0.982 0.984 0.987 0.990 0.990 eigenvectors: 0.058 0.243 0.640 0.038 0.021 0.309 0.291 0.209 0.128 0.062 0.483 0.414 0.010 0.026 0.067 0.085 0.039 0.070 0.444 0.362 0.065 0.013 0.071 0.363 0.488 occupations: 0.986 0.002 0.000 -0.001 -0.001 0.002 0.985 0.001 0.002 0.001 0.000 0.001 0.984 -0.001 -0.002 -0.001 0.002 -0.001 0.989 -0.000 -0.001 0.001 -0.002 -0.000 0.989 spin 2 eigenvalues: 0.177 0.205 0.208 0.299 0.322 eigenvectors: 0.011 0.228 0.267 0.056 0.439 0.547 0.030 0.268 0.035 0.120 0.049 0.394 0.237 0.271 0.050 0.391 0.147 0.107 0.020 0.335 0.003 0.201 0.121 0.619 0.056 occupations: 0.262 -0.028 -0.006 -0.049 0.001 -0.028 0.208 -0.005 0.039 0.003 -0.006 -0.005 0.236 0.012 -0.044 -0.049 0.039 0.012 0.235 -0.005 0.001 0.003 -0.044 -0.005 0.270 atomic mag. moment = 3.72344 N of occupied +U levels = 73.717423 --- exit write_ns --- total cpu time spent up to now is 704.6 secs total energy = -935.02177963 Ry estimated scf accuracy < 10.43676951 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 49.86 Bohr mag/cell iteration # 2 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.21E-03, avg # of iterations = 3.1 total cpu time spent up to now is 1144.1 secs total energy = -937.64457238 Ry estimated scf accuracy < 0.70679875 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 44.02 Bohr mag/cell iteration # 3 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 3.4 total cpu time spent up to now is 1580.8 secs total energy = -938.02559295 Ry estimated scf accuracy < 0.64474243 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 41.50 Bohr mag/cell iteration # 4 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 1.1 total cpu time spent up to now is 1921.6 secs total energy = -938.17544835 Ry estimated scf accuracy < 0.15695254 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 40.21 Bohr mag/cell iteration # 5 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.34E-05, avg # of iterations = 3.6 total cpu time spent up to now is 2416.5 secs total energy = -938.24988868 Ry estimated scf accuracy < 0.02162560 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 39.67 Bohr mag/cell iteration # 6 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 5.2 total cpu time spent up to now is 2867.1 secs total energy = -938.26636265 Ry estimated scf accuracy < 0.01212754 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 39.10 Bohr mag/cell iteration # 7 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.22E-06, avg # of iterations = 1.1 total cpu time spent up to now is 3206.1 secs total energy = -938.27355313 Ry estimated scf accuracy < 0.00460930 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 39.32 Bohr mag/cell iteration # 8 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 3.2 total cpu time spent up to now is 3599.2 secs total energy = -938.27856931 Ry estimated scf accuracy < 0.00365618 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 39.26 Bohr mag/cell iteration # 9 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 2.4 total cpu time spent up to now is 3958.5 secs total energy = -938.27363742 Ry estimated scf accuracy < 0.00469753 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 39.29 Bohr mag/cell iteration # 10 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4301.3 secs total energy = -938.26982293 Ry estimated scf accuracy < 0.00365624 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 39.23 Bohr mag/cell iteration # 11 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 1.6 total cpu time spent up to now is 4651.2 secs total energy = -938.26068216 Ry estimated scf accuracy < 0.00245981 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 39.04 Bohr mag/cell iteration # 12 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 3.7 total cpu time spent up to now is 5191.6 secs total energy = -938.27258177 Ry estimated scf accuracy < 0.00186771 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 38.75 Bohr mag/cell iteration # 13 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 1.2 total cpu time spent up to now is 5537.7 secs total energy = -938.27544024 Ry estimated scf accuracy < 0.00130553 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.64 Bohr mag/cell iteration # 14 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.77E-07, avg # of iterations = 2.1 total cpu time spent up to now is 5923.1 secs total energy = -938.27548640 Ry estimated scf accuracy < 0.00108790 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.53 Bohr mag/cell iteration # 15 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.48E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6406.7 secs total energy = -938.27317043 Ry estimated scf accuracy < 0.00095165 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.38 Bohr mag/cell iteration # 16 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.66E-07, avg # of iterations = 3.1 total cpu time spent up to now is 6926.3 secs total energy = -938.28294670 Ry estimated scf accuracy < 0.00076522 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.25 Bohr mag/cell iteration # 17 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.55E-07, avg # of iterations = 3.0 total cpu time spent up to now is 7366.9 secs total energy = -938.28344549 Ry estimated scf accuracy < 0.00047272 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.22 Bohr mag/cell iteration # 18 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 3.0 total cpu time spent up to now is 7873.0 secs total energy = -938.28562949 Ry estimated scf accuracy < 0.00037366 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 38.17 Bohr mag/cell iteration # 19 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.1 total cpu time spent up to now is 8382.6 secs total energy = -938.28670421 Ry estimated scf accuracy < 0.00043368 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.20 Bohr mag/cell iteration # 20 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.1 total cpu time spent up to now is 8870.7 secs total energy = -938.29054876 Ry estimated scf accuracy < 0.00036665 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 38.07 Bohr mag/cell iteration # 21 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 1.4 total cpu time spent up to now is 9216.7 secs total energy = -938.28842437 Ry estimated scf accuracy < 0.00021081 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 38.10 Bohr mag/cell iteration # 22 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.6 total cpu time spent up to now is 9744.1 secs total energy = -938.28555085 Ry estimated scf accuracy < 0.00027685 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.07 Bohr mag/cell iteration # 23 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 4.0 total cpu time spent up to now is 10355.3 secs total energy = -938.29287437 Ry estimated scf accuracy < 0.00014964 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 37.96 Bohr mag/cell iteration # 24 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.91E-08, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 6.0998 magn: 2.8599 constr: 0.0000 atom: 2 charge: 6.0998 magn: 2.8599 constr: 0.0000 atom: 3 charge: 6.0998 magn: 2.8599 constr: 0.0000 atom: 4 charge: 6.0999 magn: -2.8599 constr: 0.0000 atom: 5 charge: 6.0999 magn: -2.8599 constr: 0.0000 atom: 6 charge: 6.0999 magn: -2.8599 constr: 0.0000 atom: 7 charge: 6.0999 magn: -2.8599 constr: 0.0000 atom: 8 charge: 6.0999 magn: -2.8599 constr: 0.0000 atom: 9 charge: 6.0999 magn: -2.8599 constr: 0.0000 atom: 10 charge: 6.0998 magn: 2.8599 constr: 0.0000 atom: 11 charge: 6.0998 magn: 2.8599 constr: 0.0000 atom: 12 charge: 6.0998 magn: 2.8599 constr: 0.0000 atom: 13 charge: 3.8239 magn: -0.0000 constr: 0.0000 atom: 14 charge: 3.8239 magn: -0.0000 constr: 0.0000 atom: 15 charge: 3.8956 magn: -0.1109 constr: 0.0000 atom: 16 charge: 3.8956 magn: 0.1109 constr: 0.0000 atom: 17 charge: 3.8956 magn: 0.1109 constr: 0.0000 atom: 18 charge: 3.8956 magn: -0.1109 constr: 0.0000 atom: 19 charge: 3.8910 magn: -0.0000 constr: 0.0000 atom: 20 charge: 3.8910 magn: -0.0000 constr: 0.0000 atom: 21 charge: 3.8910 magn: -0.0000 constr: 0.0000 atom: 22 charge: 3.8910 magn: -0.0000 constr: 0.0000 atom: 23 charge: 3.8910 magn: -0.0000 constr: 0.0000 atom: 24 charge: 3.8910 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 10843.3 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 7.10000000 U( 2) = 7.10000000 atom 1 Tr[ns(na)] (up, down, total) = 4.92398 2.18465 7.10862 spin 1 eigenvalues: 0.965 0.979 0.992 0.993 0.995 eigenvectors: 0.001 0.075 0.433 0.158 0.333 0.599 0.307 0.012 0.032 0.050 0.314 0.476 0.004 0.036 0.170 0.046 0.026 0.491 0.317 0.120 0.040 0.117 0.060 0.456 0.327 occupations: 0.992 -0.002 -0.004 -0.000 -0.000 -0.002 0.972 0.007 0.006 0.002 -0.004 0.007 0.978 -0.001 -0.007 -0.000 0.006 -0.001 0.991 -0.001 -0.000 0.002 -0.007 -0.001 0.991 spin 2 eigenvalues: 0.077 0.167 0.246 0.821 0.874 eigenvectors: 0.637 0.007 0.002 0.042 0.312 0.031 0.177 0.114 0.677 0.001 0.114 0.310 0.120 0.059 0.397 0.074 0.239 0.462 0.217 0.009 0.145 0.267 0.303 0.005 0.280 occupations: 0.358 0.137 0.241 0.121 -0.226 0.137 0.617 -0.129 0.230 0.014 0.241 -0.129 0.486 -0.022 -0.220 0.121 0.230 -0.022 0.345 0.024 -0.226 0.014 -0.220 0.024 0.379 atomic mag. moment = 2.73933 atom 2 Tr[ns(na)] (up, down, total) = 4.92398 2.18465 7.10862 spin 1 eigenvalues: 0.965 0.979 0.992 0.993 0.995 eigenvectors: 0.001 0.075 0.433 0.158 0.333 0.010 0.765 0.000 0.006 0.220 0.903 0.018 0.016 0.063 0.000 0.004 0.141 0.316 0.092 0.446 0.082 0.001 0.235 0.681 0.000 occupations: 0.992 0.004 0.000 -0.000 0.001 0.004 0.983 -0.001 0.005 -0.001 0.000 -0.001 0.967 0.001 -0.008 -0.000 0.005 0.001 0.992 0.000 0.001 -0.001 -0.008 0.000 0.990 spin 2 eigenvalues: 0.077 0.167 0.246 0.821 0.874 eigenvectors: 0.637 0.007 0.002 0.042 0.312 0.145 0.479 0.017 0.040 0.318 0.000 0.007 0.216 0.696 0.080 0.216 0.479 0.019 0.030 0.255 0.002 0.027 0.746 0.191 0.034 occupations: 0.358 -0.278 -0.002 -0.256 0.008 -0.278 0.407 0.008 0.207 -0.009 -0.002 0.008 0.696 0.000 -0.243 -0.256 0.207 0.000 0.350 -0.027 0.008 -0.009 -0.243 -0.027 0.374 atomic mag. moment = 2.73933 atom 3 Tr[ns(na)] (up, down, total) = 4.92398 2.18465 7.10862 spin 1 eigenvalues: 0.965 0.979 0.992 0.993 0.995 eigenvectors: 0.001 0.075 0.433 0.158 0.333 0.760 0.103 0.012 0.065 0.060 0.152 0.680 0.004 0.004 0.160 0.079 0.047 0.019 0.751 0.104 0.007 0.096 0.532 0.022 0.343 occupations: 0.992 -0.002 0.003 0.001 -0.000 -0.002 0.970 -0.006 0.008 -0.000 0.003 -0.006 0.980 0.000 -0.005 0.001 0.008 0.000 0.990 0.000 -0.000 -0.000 -0.005 0.000 0.992 spin 2 eigenvalues: 0.077 0.167 0.246 0.821 0.874 eigenvectors: 0.637 0.007 0.002 0.042 0.312 0.041 0.074 0.219 0.387 0.278 0.104 0.413 0.014 0.349 0.120 0.038 0.041 0.667 0.085 0.170 0.181 0.465 0.098 0.137 0.120 occupations: 0.358 0.141 -0.239 0.135 0.218 0.141 0.630 0.121 0.238 -0.018 -0.239 0.121 0.472 0.009 -0.212 0.135 0.238 0.009 0.391 0.003 0.218 -0.018 -0.212 0.003 0.332 atomic mag. moment = 2.73933 atom 4 Tr[ns(na)] (up, down, total) = 2.18467 4.92398 7.10865 spin 1 eigenvalues: 0.077 0.167 0.246 0.821 0.874 eigenvectors: 0.637 0.007 0.002 0.043 0.312 0.031 0.177 0.113 0.677 0.001 0.114 0.310 0.120 0.059 0.398 0.074 0.239 0.461 0.217 0.009 0.145 0.267 0.303 0.004 0.281 occupations: 0.358 -0.137 -0.241 0.121 -0.226 -0.137 0.617 -0.129 -0.230 -0.014 -0.241 -0.129 0.486 0.022 0.220 0.121 -0.230 0.022 0.345 0.024 -0.226 -0.014 0.220 0.024 0.379 spin 2 eigenvalues: 0.965 0.979 0.992 0.993 0.995 eigenvectors: 0.001 0.075 0.433 0.158 0.333 0.599 0.307 0.012 0.032 0.050 0.314 0.476 0.004 0.036 0.170 0.046 0.026 0.491 0.317 0.120 0.040 0.117 0.060 0.456 0.327 occupations: 0.992 0.002 0.004 -0.000 -0.000 0.002 0.972 0.007 -0.006 -0.002 0.004 0.007 0.978 0.001 0.007 -0.000 -0.006 0.001 0.991 -0.001 -0.000 -0.002 0.007 -0.001 0.991 atomic mag. moment = -2.73931 atom 5 Tr[ns(na)] (up, down, total) = 2.18467 4.92398 7.10865 spin 1 eigenvalues: 0.077 0.167 0.246 0.821 0.874 eigenvectors: 0.637 0.007 0.002 0.043 0.312 0.145 0.479 0.017 0.041 0.318 0.000 0.007 0.216 0.695 0.081 0.216 0.479 0.019 0.031 0.255 0.002 0.027 0.746 0.190 0.034 occupations: 0.358 0.278 0.002 -0.256 0.008 0.278 0.407 0.008 -0.207 0.009 0.002 0.008 0.696 -0.000 0.243 -0.256 -0.207 -0.000 0.350 -0.027 0.008 0.009 0.243 -0.027 0.374 spin 2 eigenvalues: 0.965 0.979 0.992 0.993 0.995 eigenvectors: 0.001 0.075 0.433 0.158 0.333 0.010 0.765 0.000 0.006 0.220 0.903 0.018 0.016 0.063 0.000 0.004 0.141 0.316 0.092 0.446 0.082 0.001 0.235 0.681 0.000 occupations: 0.992 -0.004 -0.000 -0.000 0.001 -0.004 0.983 -0.001 -0.005 0.001 -0.000 -0.001 0.967 -0.001 0.008 -0.000 -0.005 -0.001 0.992 0.000 0.001 0.001 0.008 0.000 0.990 atomic mag. moment = -2.73931 atom 6 Tr[ns(na)] (up, down, total) = 2.18467 4.92398 7.10865 spin 1 eigenvalues: 0.077 0.167 0.246 0.821 0.874 eigenvectors: 0.637 0.007 0.002 0.043 0.312 0.041 0.074 0.219 0.386 0.279 0.104 0.413 0.014 0.350 0.120 0.038 0.041 0.667 0.084 0.170 0.181 0.465 0.098 0.137 0.119 occupations: 0.358 -0.141 0.239 0.135 0.218 -0.141 0.630 0.121 -0.238 0.018 0.239 0.121 0.472 -0.009 0.212 0.135 -0.238 -0.009 0.392 0.003 0.218 0.018 0.212 0.003 0.332 spin 2 eigenvalues: 0.965 0.979 0.992 0.993 0.995 eigenvectors: 0.001 0.075 0.433 0.158 0.333 0.760 0.103 0.012 0.065 0.060 0.152 0.680 0.004 0.004 0.160 0.079 0.047 0.019 0.751 0.104 0.007 0.096 0.532 0.022 0.343 occupations: 0.992 0.002 -0.003 0.001 -0.000 0.002 0.970 -0.006 -0.008 0.000 -0.003 -0.006 0.980 -0.000 0.005 0.001 -0.008 -0.000 0.990 0.000 -0.000 0.000 0.005 0.000 0.992 atomic mag. moment = -2.73931 atom 7 Tr[ns(na)] (up, down, total) = 2.18467 4.92398 7.10865 spin 1 eigenvalues: 0.077 0.167 0.246 0.821 0.874 eigenvectors: 0.637 0.007 0.002 0.043 0.312 0.041 0.074 0.219 0.386 0.279 0.104 0.413 0.014 0.350 0.120 0.038 0.041 0.667 0.084 0.170 0.181 0.465 0.098 0.137 0.119 occupations: 0.358 -0.141 -0.239 0.135 -0.218 -0.141 0.630 -0.121 -0.238 -0.018 -0.239 -0.121 0.472 0.009 0.212 0.135 -0.238 0.009 0.392 -0.003 -0.218 -0.018 0.212 -0.003 0.332 spin 2 eigenvalues: 0.965 0.979 0.992 0.993 0.995 eigenvectors: 0.001 0.075 0.433 0.158 0.333 0.760 0.103 0.012 0.065 0.060 0.152 0.680 0.004 0.004 0.160 0.079 0.047 0.019 0.751 0.104 0.007 0.096 0.532 0.022 0.343 occupations: 0.992 0.002 0.003 0.001 0.000 0.002 0.970 0.006 -0.008 -0.000 0.003 0.006 0.980 0.000 0.005 0.001 -0.008 0.000 0.990 -0.000 0.000 -0.000 0.005 -0.000 0.992 atomic mag. moment = -2.73931 atom 8 Tr[ns(na)] (up, down, total) = 2.18467 4.92398 7.10865 spin 1 eigenvalues: 0.077 0.167 0.246 0.821 0.874 eigenvectors: 0.637 0.007 0.002 0.043 0.312 0.031 0.177 0.113 0.677 0.001 0.114 0.310 0.120 0.059 0.398 0.074 0.239 0.461 0.217 0.009 0.145 0.267 0.303 0.004 0.281 occupations: 0.358 -0.137 0.241 0.121 0.226 -0.137 0.617 0.129 -0.230 0.014 0.241 0.129 0.486 -0.022 0.220 0.121 -0.230 -0.022 0.345 -0.024 0.226 0.014 0.220 -0.024 0.379 spin 2 eigenvalues: 0.965 0.979 0.992 0.993 0.995 eigenvectors: 0.001 0.075 0.433 0.158 0.333 0.599 0.307 0.012 0.032 0.050 0.314 0.476 0.004 0.036 0.170 0.046 0.026 0.491 0.317 0.120 0.040 0.117 0.060 0.456 0.327 occupations: 0.992 0.002 -0.004 -0.000 0.000 0.002 0.972 -0.007 -0.006 0.002 -0.004 -0.007 0.978 -0.001 0.007 -0.000 -0.006 -0.001 0.991 0.001 0.000 0.002 0.007 0.001 0.991 atomic mag. moment = -2.73931 atom 9 Tr[ns(na)] (up, down, total) = 2.18467 4.92398 7.10865 spin 1 eigenvalues: 0.077 0.167 0.246 0.821 0.874 eigenvectors: 0.637 0.007 0.002 0.043 0.312 0.145 0.479 0.017 0.041 0.318 0.000 0.007 0.216 0.695 0.081 0.216 0.479 0.019 0.031 0.255 0.002 0.027 0.746 0.190 0.034 occupations: 0.358 0.278 -0.002 -0.256 -0.008 0.278 0.407 -0.008 -0.207 -0.009 -0.002 -0.008 0.696 0.000 0.243 -0.256 -0.207 0.000 0.350 0.027 -0.008 -0.009 0.243 0.027 0.374 spin 2 eigenvalues: 0.965 0.979 0.992 0.993 0.995 eigenvectors: 0.001 0.075 0.433 0.158 0.333 0.010 0.765 0.000 0.006 0.220 0.903 0.018 0.016 0.063 0.000 0.004 0.141 0.316 0.092 0.446 0.082 0.001 0.235 0.681 0.000 occupations: 0.992 -0.004 0.000 -0.000 -0.001 -0.004 0.983 0.001 -0.005 -0.001 0.000 0.001 0.967 0.001 0.008 -0.000 -0.005 0.001 0.992 -0.000 -0.001 -0.001 0.008 -0.000 0.990 atomic mag. moment = -2.73931 atom 10 Tr[ns(na)] (up, down, total) = 4.92398 2.18465 7.10862 spin 1 eigenvalues: 0.965 0.979 0.992 0.993 0.995 eigenvectors: 0.001 0.075 0.433 0.158 0.333 0.760 0.103 0.012 0.065 0.060 0.152 0.680 0.004 0.004 0.160 0.079 0.047 0.019 0.751 0.104 0.007 0.096 0.532 0.022 0.343 occupations: 0.992 -0.002 -0.003 0.001 0.000 -0.002 0.970 0.006 0.008 0.000 -0.003 0.006 0.980 -0.000 -0.005 0.001 0.008 -0.000 0.990 -0.000 0.000 0.000 -0.005 -0.000 0.992 spin 2 eigenvalues: 0.077 0.167 0.246 0.821 0.874 eigenvectors: 0.637 0.007 0.002 0.042 0.312 0.041 0.074 0.219 0.387 0.278 0.104 0.413 0.014 0.349 0.120 0.038 0.041 0.667 0.085 0.170 0.181 0.465 0.098 0.137 0.120 occupations: 0.358 0.141 0.239 0.135 -0.218 0.141 0.630 -0.121 0.238 0.018 0.239 -0.121 0.472 -0.009 -0.212 0.135 0.238 -0.009 0.391 -0.003 -0.218 0.018 -0.212 -0.003 0.332 atomic mag. moment = 2.73933 atom 11 Tr[ns(na)] (up, down, total) = 4.92398 2.18465 7.10862 spin 1 eigenvalues: 0.965 0.979 0.992 0.993 0.995 eigenvectors: 0.001 0.075 0.433 0.158 0.333 0.599 0.307 0.012 0.032 0.050 0.314 0.476 0.004 0.036 0.170 0.046 0.026 0.491 0.317 0.120 0.040 0.117 0.060 0.456 0.327 occupations: 0.992 -0.002 0.004 -0.000 0.000 -0.002 0.972 -0.007 0.006 -0.002 0.004 -0.007 0.978 0.001 -0.007 -0.000 0.006 0.001 0.991 0.001 0.000 -0.002 -0.007 0.001 0.991 spin 2 eigenvalues: 0.077 0.167 0.246 0.821 0.874 eigenvectors: 0.637 0.007 0.002 0.042 0.312 0.031 0.177 0.114 0.677 0.001 0.114 0.310 0.120 0.059 0.397 0.074 0.239 0.462 0.217 0.009 0.145 0.267 0.303 0.005 0.280 occupations: 0.358 0.137 -0.241 0.121 0.226 0.137 0.617 0.129 0.230 -0.014 -0.241 0.129 0.486 0.022 -0.220 0.121 0.230 0.022 0.345 -0.024 0.226 -0.014 -0.220 -0.024 0.379 atomic mag. moment = 2.73933 atom 12 Tr[ns(na)] (up, down, total) = 4.92398 2.18465 7.10862 spin 1 eigenvalues: 0.965 0.979 0.992 0.993 0.995 eigenvectors: 0.001 0.075 0.433 0.158 0.333 0.010 0.765 0.000 0.006 0.220 0.903 0.018 0.016 0.063 0.000 0.004 0.141 0.316 0.092 0.446 0.082 0.001 0.235 0.681 0.000 occupations: 0.992 0.004 -0.000 -0.000 -0.001 0.004 0.983 0.001 0.005 0.001 -0.000 0.001 0.967 -0.001 -0.008 -0.000 0.005 -0.001 0.992 -0.000 -0.001 0.001 -0.008 -0.000 0.990 spin 2 eigenvalues: 0.077 0.167 0.246 0.821 0.874 eigenvectors: 0.637 0.007 0.002 0.042 0.312 0.145 0.479 0.017 0.040 0.318 0.000 0.007 0.216 0.696 0.080 0.216 0.479 0.019 0.030 0.255 0.002 0.027 0.746 0.191 0.034 occupations: 0.358 -0.278 0.002 -0.256 -0.008 -0.278 0.407 -0.008 0.207 0.009 0.002 -0.008 0.696 -0.000 -0.243 -0.256 0.207 -0.000 0.350 0.027 -0.008 0.009 -0.243 0.027 0.374 atomic mag. moment = 2.73933 N of occupied +U levels = 85.303660 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.3835 ev ! total energy = -938.29391031 Ry estimated scf accuracy < 0.00009092 Ry smearing contrib. (-TS) = 0.08300169 Ry internal energy E=F+TS = -938.37691200 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = 25.15051494 Ry hartree contribution = 142.31807048 Ry xc contribution = -398.28528029 Ry ewald contribution = -709.83743749 Ry Hubbard energy = 2.27722036 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 37.95 Bohr mag/cell convergence has been achieved in 24 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00335314 -0.00898066 -0.00570315 atom 2 type 1 force = 0.00945405 0.00158643 -0.00570315 atom 3 type 1 force = -0.00610091 0.00739424 -0.00570315 atom 4 type 2 force = -0.00335647 -0.00897798 0.00570656 atom 5 type 2 force = 0.00945339 0.00158220 0.00570656 atom 6 type 2 force = -0.00609692 0.00739578 0.00570656 atom 7 type 2 force = -0.00609692 -0.00739578 0.00570656 atom 8 type 2 force = -0.00335647 0.00897798 0.00570656 atom 9 type 2 force = 0.00945339 -0.00158220 0.00570656 atom 10 type 1 force = -0.00610091 -0.00739424 -0.00570315 atom 11 type 1 force = -0.00335314 0.00898066 -0.00570315 atom 12 type 1 force = 0.00945405 -0.00158643 -0.00570315 atom 13 type 3 force = 0.00000000 0.00000000 -0.00000826 atom 14 type 3 force = 0.00000000 0.00000000 -0.00000826 atom 15 type 3 force = 0.00000000 0.00000000 0.01753639 atom 16 type 3 force = 0.00000000 0.00000000 -0.01755142 atom 17 type 3 force = 0.00000000 0.00000000 -0.01755142 atom 18 type 3 force = 0.00000000 -0.00000000 0.01753639 atom 19 type 3 force = -0.00272027 -0.00255136 0.00000435 atom 20 type 3 force = 0.00356968 -0.00108014 0.00000435 atom 21 type 3 force = -0.00084941 0.00363151 0.00000435 atom 22 type 3 force = -0.00084941 -0.00363151 0.00000435 atom 23 type 3 force = -0.00272027 0.00255136 0.00000435 atom 24 type 3 force = 0.00356968 0.00108014 0.00000435 Total force = 0.052988 Total SCF correction = 0.001992 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 19.11 0.00018596 0.00000000 0.00000000 27.36 0.00 0.00 0.00000000 0.00018596 0.00000000 0.00 27.36 0.00 0.00000000 0.00000000 0.00001780 0.00 0.00 2.62 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -938.2939103110 Ry new trust radius = 0.0457800516 bohr new conv_thr = 0.0001000000 Ry new unit-cell volume = 2447.94537 a.u.^3 ( 362.74808 Ang^3 ) density = 0.10986 g/cm^3 CELL_PARAMETERS (alat= 11.24198072) 1.004648966 0.000000000 0.000000000 -0.502324483 0.870051526 0.000000000 0.000000000 0.000000000 1.971123789 ATOMIC_POSITIONS (crystal) Fe1 0.3947271457 0.0711980619 0.1215149363 Fe1 0.9288019491 0.3235290957 0.1215149363 Fe1 0.6764709043 0.6052728543 0.1215149363 Fe2 0.3947269869 0.0711983376 0.3784852245 Fe2 0.9288016734 0.3235286613 0.3784852245 Fe2 0.6764713387 0.6052730131 0.3784852245 Fe2 0.0711983376 0.3947269869 0.8784852245 Fe2 0.3235286613 0.9288016734 0.8784852245 Fe2 0.6052730131 0.6764713387 0.8784852245 Fe1 0.0711980619 0.3947271457 0.6215149293 Fe1 0.3235290957 0.9288019491 0.6215149293 Fe1 0.6052728543 0.6764709043 0.6215149293 S 0.0000000000 0.0000000000 -0.0000003728 S 0.0000000000 0.0000000000 0.4999996272 S 0.3333333430 0.6666666870 0.0259334245 S 0.3333333430 0.6666666870 0.4740658861 S 0.6666666870 0.3333333430 0.9740658861 S 0.6666666870 0.3333333430 0.5259334355 S 0.6639334154 0.9996856900 0.2500001966 S 0.0003143340 0.6642477254 0.2500001966 S 0.3357522446 0.3360665846 0.2500001966 S 0.9996856900 0.6639334154 0.7500001966 S 0.6642477254 0.0003143340 0.7500001966 S 0.3360665846 0.3357522446 0.7500001966 Writing output data file 2/1.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 169.62520, renormalised to 168.00000 Generating pointlists ... Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 11885.8 secs Self-consistent Calculation iteration # 1 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 ethr = 1.00E-06, avg # of iterations = 8.6 --- enter write_ns --- LDA+U parameters: U( 1) = 7.10000000 U( 2) = 7.10000000 atom 1 Tr[ns(na)] (up, down, total) = 4.91995 2.09603 7.01598 spin 1 eigenvalues: 0.963 0.978 0.991 0.992 0.995 eigenvectors: 0.002 0.070 0.365 0.258 0.306 0.573 0.339 0.016 0.023 0.050 0.342 0.447 0.010 0.030 0.171 0.040 0.027 0.594 0.212 0.127 0.043 0.118 0.015 0.477 0.347 occupations: 0.992 -0.002 -0.004 -0.001 -0.001 -0.002 0.971 0.008 0.006 0.001 -0.004 0.008 0.977 -0.001 -0.007 -0.001 0.006 -0.001 0.990 -0.001 -0.001 0.001 -0.007 -0.001 0.990 spin 2 eigenvalues: 0.074 0.157 0.228 0.788 0.849 eigenvectors: 0.635 0.007 0.002 0.057 0.300 0.032 0.177 0.114 0.677 0.000 0.115 0.308 0.122 0.043 0.412 0.074 0.242 0.458 0.221 0.004 0.144 0.266 0.304 0.002 0.284 occupations: 0.348 0.132 0.235 0.115 -0.219 0.132 0.590 -0.125 0.224 0.016 0.235 -0.125 0.468 -0.024 -0.218 0.115 0.224 -0.024 0.326 0.023 -0.219 0.016 -0.218 0.023 0.364 atomic mag. moment = 2.82392 atom 2 Tr[ns(na)] (up, down, total) = 4.91995 2.09603 7.01598 spin 1 eigenvalues: 0.963 0.978 0.991 0.992 0.995 eigenvectors: 0.002 0.070 0.365 0.258 0.306 0.016 0.757 0.000 0.005 0.221 0.898 0.029 0.026 0.047 0.000 0.006 0.144 0.241 0.136 0.473 0.077 0.001 0.368 0.554 0.000 occupations: 0.992 0.004 0.000 -0.000 0.001 0.004 0.982 -0.001 0.006 -0.001 0.000 -0.001 0.966 0.001 -0.007 -0.000 0.006 0.001 0.991 0.001 0.001 -0.001 -0.007 0.001 0.990 spin 2 eigenvalues: 0.074 0.157 0.228 0.788 0.849 eigenvectors: 0.635 0.007 0.002 0.057 0.300 0.147 0.477 0.018 0.054 0.304 0.000 0.008 0.218 0.666 0.108 0.216 0.480 0.019 0.040 0.244 0.002 0.028 0.743 0.183 0.044 occupations: 0.348 -0.270 -0.004 -0.248 0.010 -0.270 0.391 0.010 0.202 -0.011 -0.004 0.010 0.668 0.004 -0.240 -0.248 0.202 0.004 0.335 -0.028 0.010 -0.011 -0.240 -0.028 0.355 atomic mag. moment = 2.82392 atom 3 Tr[ns(na)] (up, down, total) = 4.91995 2.09603 7.01598 spin 1 eigenvalues: 0.963 0.978 0.991 0.992 0.995 eigenvectors: 0.002 0.070 0.365 0.258 0.306 0.783 0.083 0.022 0.051 0.061 0.132 0.703 0.004 0.002 0.160 0.079 0.046 0.078 0.687 0.110 0.005 0.098 0.531 0.003 0.363 occupations: 0.992 -0.002 0.003 0.001 -0.000 -0.002 0.969 -0.006 0.008 -0.000 0.003 -0.006 0.979 0.000 -0.005 0.001 0.008 0.000 0.989 0.000 -0.000 -0.000 -0.005 0.000 0.991 spin 2 eigenvalues: 0.074 0.157 0.228 0.788 0.849 eigenvectors: 0.635 0.007 0.002 0.057 0.300 0.042 0.073 0.222 0.349 0.313 0.106 0.412 0.014 0.371 0.098 0.037 0.040 0.666 0.073 0.184 0.181 0.468 0.096 0.150 0.104 occupations: 0.348 0.138 -0.232 0.132 0.210 0.138 0.607 0.115 0.237 -0.016 -0.232 0.115 0.451 0.009 -0.205 0.132 0.237 0.009 0.375 0.005 0.210 -0.016 -0.205 0.005 0.316 atomic mag. moment = 2.82392 atom 4 Tr[ns(na)] (up, down, total) = 2.09581 4.91991 7.01572 spin 1 eigenvalues: 0.074 0.157 0.228 0.788 0.849 eigenvectors: 0.635 0.007 0.002 0.057 0.299 0.032 0.177 0.114 0.677 0.000 0.115 0.308 0.123 0.043 0.412 0.074 0.242 0.458 0.221 0.004 0.144 0.266 0.304 0.002 0.285 occupations: 0.348 -0.132 -0.235 0.115 -0.220 -0.132 0.590 -0.125 -0.224 -0.016 -0.235 -0.125 0.468 0.024 0.218 0.115 -0.224 0.024 0.326 0.023 -0.220 -0.016 0.218 0.023 0.365 spin 2 eigenvalues: 0.963 0.978 0.991 0.992 0.995 eigenvectors: 0.002 0.070 0.365 0.258 0.306 0.573 0.338 0.016 0.023 0.050 0.342 0.447 0.010 0.030 0.171 0.041 0.027 0.594 0.212 0.127 0.043 0.118 0.015 0.478 0.347 occupations: 0.992 0.002 0.004 -0.001 -0.001 0.002 0.971 0.008 -0.006 -0.001 0.004 0.008 0.977 0.001 0.007 -0.001 -0.006 0.001 0.990 -0.001 -0.001 -0.001 0.007 -0.001 0.990 atomic mag. moment = -2.82410 atom 5 Tr[ns(na)] (up, down, total) = 2.09581 4.91991 7.01572 spin 1 eigenvalues: 0.074 0.157 0.228 0.788 0.849 eigenvectors: 0.635 0.007 0.002 0.057 0.299 0.147 0.477 0.018 0.054 0.304 0.000 0.008 0.218 0.666 0.108 0.216 0.480 0.019 0.041 0.244 0.002 0.028 0.742 0.182 0.045 occupations: 0.348 0.270 0.004 -0.248 0.010 0.270 0.391 0.010 -0.202 0.011 0.004 0.010 0.667 -0.004 0.240 -0.248 -0.202 -0.004 0.335 -0.028 0.010 0.011 0.240 -0.028 0.355 spin 2 eigenvalues: 0.963 0.978 0.991 0.992 0.995 eigenvectors: 0.002 0.070 0.365 0.258 0.306 0.016 0.757 0.000 0.005 0.221 0.898 0.029 0.026 0.047 0.000 0.006 0.144 0.241 0.136 0.473 0.077 0.001 0.367 0.554 0.000 occupations: 0.992 -0.004 -0.000 -0.000 0.001 -0.004 0.982 -0.001 -0.006 0.001 -0.000 -0.001 0.966 -0.001 0.007 -0.000 -0.006 -0.001 0.991 0.001 0.001 0.001 0.007 0.001 0.990 atomic mag. moment = -2.82410 atom 6 Tr[ns(na)] (up, down, total) = 2.09581 4.91991 7.01572 spin 1 eigenvalues: 0.074 0.157 0.228 0.788 0.849 eigenvectors: 0.635 0.007 0.002 0.057 0.299 0.042 0.073 0.223 0.348 0.314 0.106 0.411 0.014 0.371 0.098 0.037 0.040 0.666 0.072 0.185 0.181 0.468 0.096 0.151 0.104 occupations: 0.348 -0.138 0.232 0.132 0.210 -0.138 0.607 0.115 -0.237 0.016 0.232 0.115 0.451 -0.009 0.205 0.132 -0.237 -0.009 0.375 0.005 0.210 0.016 0.205 0.005 0.315 spin 2 eigenvalues: 0.963 0.978 0.991 0.992 0.995 eigenvectors: 0.002 0.070 0.365 0.258 0.306 0.783 0.083 0.022 0.051 0.061 0.132 0.703 0.004 0.002 0.160 0.079 0.046 0.078 0.687 0.110 0.005 0.098 0.531 0.003 0.363 occupations: 0.992 0.002 -0.003 0.001 -0.000 0.002 0.969 -0.006 -0.008 0.000 -0.003 -0.006 0.979 -0.000 0.005 0.001 -0.008 -0.000 0.989 0.000 -0.000 0.000 0.005 0.000 0.991 atomic mag. moment = -2.82410 atom 7 Tr[ns(na)] (up, down, total) = 2.09581 4.91991 7.01572 spin 1 eigenvalues: 0.074 0.157 0.228 0.788 0.849 eigenvectors: 0.635 0.007 0.002 0.057 0.299 0.042 0.073 0.223 0.348 0.314 0.106 0.411 0.014 0.371 0.098 0.037 0.040 0.666 0.072 0.185 0.181 0.468 0.096 0.151 0.104 occupations: 0.348 -0.138 -0.232 0.132 -0.210 -0.138 0.607 -0.115 -0.237 -0.016 -0.232 -0.115 0.451 0.009 0.205 0.132 -0.237 0.009 0.375 -0.005 -0.210 -0.016 0.205 -0.005 0.315 spin 2 eigenvalues: 0.963 0.978 0.991 0.992 0.995 eigenvectors: 0.002 0.070 0.365 0.258 0.306 0.783 0.083 0.022 0.051 0.061 0.132 0.703 0.004 0.002 0.160 0.079 0.046 0.078 0.687 0.110 0.005 0.098 0.531 0.003 0.363 occupations: 0.992 0.002 0.003 0.001 0.000 0.002 0.969 0.006 -0.008 -0.000 0.003 0.006 0.979 0.000 0.005 0.001 -0.008 0.000 0.989 -0.000 0.000 -0.000 0.005 -0.000 0.991 atomic mag. moment = -2.82410 atom 8 Tr[ns(na)] (up, down, total) = 2.09581 4.91991 7.01572 spin 1 eigenvalues: 0.074 0.157 0.228 0.788 0.849 eigenvectors: 0.635 0.007 0.002 0.057 0.299 0.032 0.177 0.114 0.677 0.000 0.115 0.308 0.123 0.043 0.412 0.074 0.242 0.458 0.221 0.004 0.144 0.266 0.304 0.002 0.285 occupations: 0.348 -0.132 0.235 0.115 0.220 -0.132 0.590 0.125 -0.224 0.016 0.235 0.125 0.468 -0.024 0.218 0.115 -0.224 -0.024 0.326 -0.023 0.220 0.016 0.218 -0.023 0.365 spin 2 eigenvalues: 0.963 0.978 0.991 0.992 0.995 eigenvectors: 0.002 0.070 0.365 0.258 0.306 0.573 0.338 0.016 0.023 0.050 0.342 0.447 0.010 0.030 0.171 0.041 0.027 0.594 0.212 0.127 0.043 0.118 0.015 0.478 0.347 occupations: 0.992 0.002 -0.004 -0.001 0.001 0.002 0.971 -0.008 -0.006 0.001 -0.004 -0.008 0.977 -0.001 0.007 -0.001 -0.006 -0.001 0.990 0.001 0.001 0.001 0.007 0.001 0.990 atomic mag. moment = -2.82410 atom 9 Tr[ns(na)] (up, down, total) = 2.09581 4.91991 7.01572 spin 1 eigenvalues: 0.074 0.157 0.228 0.788 0.849 eigenvectors: 0.635 0.007 0.002 0.057 0.299 0.147 0.477 0.018 0.054 0.304 0.000 0.008 0.218 0.666 0.108 0.216 0.480 0.019 0.041 0.244 0.002 0.028 0.742 0.182 0.045 occupations: 0.348 0.270 -0.004 -0.248 -0.010 0.270 0.391 -0.010 -0.202 -0.011 -0.004 -0.010 0.667 0.004 0.240 -0.248 -0.202 0.004 0.335 0.028 -0.010 -0.011 0.240 0.028 0.355 spin 2 eigenvalues: 0.963 0.978 0.991 0.992 0.995 eigenvectors: 0.002 0.070 0.365 0.258 0.306 0.016 0.757 0.000 0.005 0.221 0.898 0.029 0.026 0.047 0.000 0.006 0.144 0.241 0.136 0.473 0.077 0.001 0.367 0.554 0.000 occupations: 0.992 -0.004 0.000 -0.000 -0.001 -0.004 0.982 0.001 -0.006 -0.001 0.000 0.001 0.966 0.001 0.007 -0.000 -0.006 0.001 0.991 -0.001 -0.001 -0.001 0.007 -0.001 0.990 atomic mag. moment = -2.82410 atom 10 Tr[ns(na)] (up, down, total) = 4.91995 2.09603 7.01598 spin 1 eigenvalues: 0.963 0.978 0.991 0.992 0.995 eigenvectors: 0.002 0.070 0.365 0.258 0.306 0.783 0.083 0.022 0.051 0.061 0.132 0.703 0.004 0.002 0.160 0.079 0.046 0.078 0.687 0.110 0.005 0.098 0.531 0.003 0.363 occupations: 0.992 -0.002 -0.003 0.001 0.000 -0.002 0.969 0.006 0.008 0.000 -0.003 0.006 0.979 -0.000 -0.005 0.001 0.008 -0.000 0.989 -0.000 0.000 0.000 -0.005 -0.000 0.991 spin 2 eigenvalues: 0.074 0.157 0.228 0.788 0.849 eigenvectors: 0.635 0.007 0.002 0.057 0.300 0.042 0.073 0.222 0.349 0.313 0.106 0.412 0.014 0.371 0.098 0.037 0.040 0.666 0.073 0.184 0.181 0.468 0.096 0.150 0.104 occupations: 0.348 0.138 0.232 0.132 -0.210 0.138 0.607 -0.115 0.237 0.016 0.232 -0.115 0.451 -0.009 -0.205 0.132 0.237 -0.009 0.375 -0.005 -0.210 0.016 -0.205 -0.005 0.316 atomic mag. moment = 2.82392 atom 11 Tr[ns(na)] (up, down, total) = 4.91995 2.09603 7.01598 spin 1 eigenvalues: 0.963 0.978 0.991 0.992 0.995 eigenvectors: 0.002 0.070 0.365 0.258 0.306 0.573 0.339 0.016 0.023 0.050 0.342 0.447 0.010 0.030 0.171 0.040 0.027 0.594 0.212 0.127 0.043 0.118 0.015 0.477 0.347 occupations: 0.992 -0.002 0.004 -0.001 0.001 -0.002 0.971 -0.008 0.006 -0.001 0.004 -0.008 0.977 0.001 -0.007 -0.001 0.006 0.001 0.990 0.001 0.001 -0.001 -0.007 0.001 0.990 spin 2 eigenvalues: 0.074 0.157 0.228 0.788 0.849 eigenvectors: 0.635 0.007 0.002 0.057 0.300 0.032 0.177 0.114 0.677 0.000 0.115 0.308 0.122 0.043 0.412 0.074 0.242 0.458 0.221 0.004 0.144 0.266 0.304 0.002 0.284 occupations: 0.348 0.132 -0.235 0.115 0.219 0.132 0.590 0.125 0.224 -0.016 -0.235 0.125 0.468 0.024 -0.218 0.115 0.224 0.024 0.326 -0.023 0.219 -0.016 -0.218 -0.023 0.364 atomic mag. moment = 2.82392 atom 12 Tr[ns(na)] (up, down, total) = 4.91995 2.09603 7.01598 spin 1 eigenvalues: 0.963 0.978 0.991 0.992 0.995 eigenvectors: 0.002 0.070 0.365 0.258 0.306 0.016 0.757 0.000 0.005 0.221 0.898 0.029 0.026 0.047 0.000 0.006 0.144 0.241 0.136 0.473 0.077 0.001 0.368 0.554 0.000 occupations: 0.992 0.004 -0.000 -0.000 -0.001 0.004 0.982 0.001 0.006 0.001 -0.000 0.001 0.966 -0.001 -0.007 -0.000 0.006 -0.001 0.991 -0.001 -0.001 0.001 -0.007 -0.001 0.990 spin 2 eigenvalues: 0.074 0.157 0.228 0.788 0.849 eigenvectors: 0.635 0.007 0.002 0.057 0.300 0.147 0.477 0.018 0.054 0.304 0.000 0.008 0.218 0.666 0.108 0.216 0.480 0.019 0.040 0.244 0.002 0.028 0.743 0.183 0.044 occupations: 0.348 -0.270 0.004 -0.248 -0.010 -0.270 0.391 -0.010 0.202 0.011 0.004 -0.010 0.668 -0.004 -0.240 -0.248 0.202 -0.004 0.335 0.028 -0.010 0.011 -0.240 0.028 0.355 atomic mag. moment = 2.82392 N of occupied +U levels = 84.190193 --- exit write_ns --- total cpu time spent up to now is 12981.6 secs total energy = -938.21836598 Ry estimated scf accuracy < 0.13643505 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 38.83 Bohr mag/cell iteration # 2 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 3.3 total cpu time spent up to now is 13551.6 secs total energy = -938.29915609 Ry estimated scf accuracy < 0.12778175 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 37.83 Bohr mag/cell iteration # 3 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 13890.8 secs total energy = -938.29553036 Ry estimated scf accuracy < 0.03407839 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 37.97 Bohr mag/cell iteration # 4 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 2.0 total cpu time spent up to now is 14263.6 secs total energy = -938.29950499 Ry estimated scf accuracy < 0.00134640 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 38.11 Bohr mag/cell iteration # 5 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.01E-07, avg # of iterations = 3.9 total cpu time spent up to now is 14849.3 secs total energy = -938.30028921 Ry estimated scf accuracy < 0.00044166 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 38.10 Bohr mag/cell iteration # 6 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 15190.2 secs total energy = -938.30054889 Ry estimated scf accuracy < 0.00027610 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 38.09 Bohr mag/cell iteration # 7 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 1.8 total cpu time spent up to now is 15543.0 secs total energy = -938.29880366 Ry estimated scf accuracy < 0.00028462 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 38.08 Bohr mag/cell iteration # 8 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 2.4 total cpu time spent up to now is 15931.4 secs total energy = -938.29826226 Ry estimated scf accuracy < 0.00021865 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 38.08 Bohr mag/cell iteration # 9 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 3.0 total cpu time spent up to now is 16385.0 secs total energy = -938.29884987 Ry estimated scf accuracy < 0.00020006 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.07 Bohr mag/cell iteration # 10 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 1.0 total cpu time spent up to now is 16724.3 secs total energy = -938.29906254 Ry estimated scf accuracy < 0.00020555 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.05 Bohr mag/cell iteration # 11 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17081.3 secs total energy = -938.29770564 Ry estimated scf accuracy < 0.00014764 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.03 Bohr mag/cell iteration # 12 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.79E-08, avg # of iterations = 3.1 total cpu time spent up to now is 17612.9 secs total energy = -938.29419805 Ry estimated scf accuracy < 0.00011776 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 37.99 Bohr mag/cell iteration # 13 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.01E-08, avg # of iterations = 4.0 Magnetic moment per site: atom: 1 charge: 6.0924 magn: 2.8572 constr: 0.0000 atom: 2 charge: 6.0924 magn: 2.8572 constr: 0.0000 atom: 3 charge: 6.0924 magn: 2.8572 constr: 0.0000 atom: 4 charge: 6.0924 magn: -2.8572 constr: 0.0000 atom: 5 charge: 6.0924 magn: -2.8572 constr: 0.0000 atom: 6 charge: 6.0924 magn: -2.8572 constr: 0.0000 atom: 7 charge: 6.0924 magn: -2.8572 constr: 0.0000 atom: 8 charge: 6.0924 magn: -2.8572 constr: 0.0000 atom: 9 charge: 6.0924 magn: -2.8572 constr: 0.0000 atom: 10 charge: 6.0924 magn: 2.8572 constr: 0.0000 atom: 11 charge: 6.0924 magn: 2.8572 constr: 0.0000 atom: 12 charge: 6.0924 magn: 2.8572 constr: 0.0000 atom: 13 charge: 3.8183 magn: -0.0000 constr: 0.0000 atom: 14 charge: 3.8183 magn: -0.0000 constr: 0.0000 atom: 15 charge: 3.8914 magn: -0.1007 constr: 0.0000 atom: 16 charge: 3.8914 magn: 0.1007 constr: 0.0000 atom: 17 charge: 3.8914 magn: 0.1007 constr: 0.0000 atom: 18 charge: 3.8914 magn: -0.1007 constr: 0.0000 atom: 19 charge: 3.8833 magn: -0.0000 constr: 0.0000 atom: 20 charge: 3.8833 magn: -0.0000 constr: 0.0000 atom: 21 charge: 3.8833 magn: -0.0000 constr: 0.0000 atom: 22 charge: 3.8833 magn: -0.0000 constr: 0.0000 atom: 23 charge: 3.8833 magn: -0.0000 constr: 0.0000 atom: 24 charge: 3.8833 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 18249.0 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 7.10000000 U( 2) = 7.10000000 atom 1 Tr[ns(na)] (up, down, total) = 4.92382 2.16685 7.09067 spin 1 eigenvalues: 0.964 0.980 0.992 0.993 0.995 eigenvectors: 0.001 0.074 0.476 0.080 0.369 0.603 0.301 0.009 0.041 0.047 0.301 0.496 0.002 0.044 0.157 0.055 0.022 0.381 0.424 0.119 0.040 0.108 0.133 0.412 0.308 occupations: 0.992 -0.002 -0.004 -0.001 -0.000 -0.002 0.972 0.007 0.006 0.002 -0.004 0.007 0.978 -0.002 -0.007 -0.001 0.006 -0.002 0.991 -0.001 -0.000 0.002 -0.007 -0.001 0.991 spin 2 eigenvalues: 0.075 0.162 0.222 0.817 0.891 eigenvectors: 0.678 0.004 0.001 0.008 0.308 0.030 0.178 0.075 0.683 0.034 0.107 0.305 0.114 0.135 0.339 0.065 0.279 0.457 0.154 0.045 0.120 0.235 0.353 0.019 0.273 occupations: 0.333 0.135 0.238 0.129 -0.227 0.135 0.636 -0.132 0.226 0.000 0.238 -0.132 0.495 0.002 -0.233 0.129 0.226 0.002 0.318 -0.014 -0.227 0.000 -0.233 -0.014 0.384 atomic mag. moment = 2.75697 atom 2 Tr[ns(na)] (up, down, total) = 4.92382 2.16685 7.09067 spin 1 eigenvalues: 0.964 0.980 0.992 0.993 0.995 eigenvectors: 0.001 0.074 0.476 0.080 0.369 0.008 0.781 0.000 0.007 0.204 0.897 0.015 0.010 0.078 0.000 0.003 0.128 0.390 0.053 0.426 0.092 0.001 0.124 0.783 0.000 occupations: 0.992 0.004 0.000 0.000 0.001 0.004 0.983 -0.001 0.005 -0.001 0.000 -0.001 0.967 0.001 -0.008 0.000 0.005 0.001 0.992 0.000 0.001 -0.001 -0.008 0.000 0.990 spin 2 eigenvalues: 0.075 0.162 0.222 0.817 0.891 eigenvectors: 0.678 0.004 0.001 0.008 0.308 0.136 0.475 0.024 0.009 0.356 0.000 0.008 0.165 0.809 0.018 0.183 0.467 0.031 0.006 0.313 0.002 0.046 0.778 0.167 0.006 occupations: 0.333 -0.274 -0.002 -0.261 0.001 -0.274 0.417 0.005 0.233 -0.001 -0.002 0.005 0.715 0.004 -0.227 -0.261 0.233 0.004 0.380 -0.022 0.001 -0.001 -0.227 -0.022 0.322 atomic mag. moment = 2.75697 atom 3 Tr[ns(na)] (up, down, total) = 4.92382 2.16685 7.09067 spin 1 eigenvalues: 0.964 0.980 0.992 0.993 0.995 eigenvectors: 0.001 0.074 0.476 0.080 0.369 0.746 0.113 0.007 0.080 0.055 0.158 0.684 0.004 0.005 0.150 0.084 0.044 0.000 0.776 0.095 0.011 0.085 0.514 0.059 0.331 occupations: 0.992 -0.002 0.003 0.001 -0.000 -0.002 0.970 -0.007 0.008 -0.001 0.003 -0.007 0.980 0.001 -0.005 0.001 0.008 0.001 0.990 0.000 -0.000 -0.001 -0.005 0.000 0.992 spin 2 eigenvalues: 0.075 0.162 0.222 0.817 0.891 eigenvectors: 0.678 0.004 0.001 0.008 0.308 0.039 0.071 0.185 0.535 0.170 0.098 0.412 0.005 0.283 0.203 0.030 0.024 0.726 0.100 0.120 0.155 0.489 0.083 0.074 0.199 occupations: 0.333 0.138 -0.236 0.132 0.225 0.138 0.644 0.127 0.231 0.005 -0.236 0.127 0.487 -0.002 -0.229 0.132 0.231 -0.002 0.355 0.036 0.225 0.005 -0.229 0.036 0.347 atomic mag. moment = 2.75697 atom 4 Tr[ns(na)] (up, down, total) = 2.16686 4.92381 7.09067 spin 1 eigenvalues: 0.075 0.162 0.222 0.817 0.891 eigenvectors: 0.678 0.004 0.001 0.008 0.308 0.030 0.178 0.075 0.683 0.034 0.107 0.305 0.114 0.135 0.340 0.065 0.279 0.457 0.154 0.045 0.120 0.235 0.353 0.019 0.273 occupations: 0.333 -0.135 -0.238 0.129 -0.227 -0.135 0.636 -0.132 -0.226 -0.000 -0.238 -0.132 0.495 -0.002 0.233 0.129 -0.226 -0.002 0.318 -0.014 -0.227 -0.000 0.233 -0.014 0.384 spin 2 eigenvalues: 0.964 0.980 0.992 0.993 0.995 eigenvectors: 0.001 0.074 0.476 0.080 0.369 0.603 0.301 0.009 0.041 0.047 0.301 0.496 0.002 0.044 0.157 0.055 0.022 0.381 0.424 0.119 0.040 0.108 0.133 0.412 0.308 occupations: 0.992 0.002 0.004 -0.001 -0.000 0.002 0.972 0.007 -0.006 -0.002 0.004 0.007 0.978 0.002 0.007 -0.001 -0.006 0.002 0.991 -0.001 -0.000 -0.002 0.007 -0.001 0.991 atomic mag. moment = -2.75695 atom 5 Tr[ns(na)] (up, down, total) = 2.16686 4.92381 7.09067 spin 1 eigenvalues: 0.075 0.162 0.222 0.817 0.891 eigenvectors: 0.678 0.004 0.001 0.008 0.308 0.136 0.475 0.024 0.009 0.356 0.000 0.008 0.165 0.809 0.018 0.183 0.467 0.031 0.006 0.313 0.002 0.046 0.778 0.167 0.006 occupations: 0.333 0.274 0.002 -0.261 0.001 0.274 0.417 0.005 -0.233 0.001 0.002 0.005 0.715 -0.004 0.227 -0.261 -0.233 -0.004 0.380 -0.022 0.001 0.001 0.227 -0.022 0.322 spin 2 eigenvalues: 0.964 0.980 0.992 0.993 0.995 eigenvectors: 0.001 0.074 0.476 0.080 0.369 0.008 0.781 0.000 0.007 0.204 0.897 0.015 0.010 0.078 0.000 0.003 0.128 0.390 0.053 0.426 0.092 0.001 0.124 0.783 0.000 occupations: 0.992 -0.004 -0.000 0.000 0.001 -0.004 0.983 -0.001 -0.005 0.001 -0.000 -0.001 0.967 -0.001 0.008 0.000 -0.005 -0.001 0.992 0.000 0.001 0.001 0.008 0.000 0.990 atomic mag. moment = -2.75695 atom 6 Tr[ns(na)] (up, down, total) = 2.16686 4.92381 7.09067 spin 1 eigenvalues: 0.075 0.162 0.222 0.817 0.891 eigenvectors: 0.678 0.004 0.001 0.008 0.308 0.039 0.071 0.185 0.535 0.171 0.098 0.412 0.005 0.283 0.203 0.030 0.024 0.726 0.100 0.120 0.155 0.489 0.083 0.074 0.199 occupations: 0.333 -0.138 0.236 0.132 0.225 -0.138 0.644 0.127 -0.231 -0.005 0.236 0.127 0.487 0.002 0.229 0.132 -0.231 0.002 0.355 0.036 0.225 -0.005 0.229 0.036 0.347 spin 2 eigenvalues: 0.964 0.980 0.992 0.993 0.995 eigenvectors: 0.001 0.074 0.476 0.080 0.369 0.746 0.113 0.007 0.080 0.055 0.158 0.684 0.004 0.005 0.150 0.084 0.044 0.000 0.776 0.095 0.011 0.085 0.514 0.059 0.331 occupations: 0.992 0.002 -0.003 0.001 -0.000 0.002 0.970 -0.007 -0.008 0.001 -0.003 -0.007 0.980 -0.001 0.005 0.001 -0.008 -0.001 0.990 0.000 -0.000 0.001 0.005 0.000 0.992 atomic mag. moment = -2.75695 atom 7 Tr[ns(na)] (up, down, total) = 2.16686 4.92381 7.09067 spin 1 eigenvalues: 0.075 0.162 0.222 0.817 0.891 eigenvectors: 0.678 0.004 0.001 0.008 0.308 0.039 0.071 0.185 0.535 0.171 0.098 0.412 0.005 0.283 0.203 0.030 0.024 0.726 0.100 0.120 0.155 0.489 0.083 0.074 0.199 occupations: 0.333 -0.138 -0.236 0.132 -0.225 -0.138 0.644 -0.127 -0.231 0.005 -0.236 -0.127 0.487 -0.002 0.229 0.132 -0.231 -0.002 0.355 -0.036 -0.225 0.005 0.229 -0.036 0.347 spin 2 eigenvalues: 0.964 0.980 0.992 0.993 0.995 eigenvectors: 0.001 0.074 0.476 0.080 0.369 0.746 0.113 0.007 0.080 0.055 0.158 0.684 0.004 0.005 0.150 0.084 0.044 0.000 0.776 0.095 0.011 0.085 0.514 0.059 0.331 occupations: 0.992 0.002 0.003 0.001 0.000 0.002 0.970 0.007 -0.008 -0.001 0.003 0.007 0.980 0.001 0.005 0.001 -0.008 0.001 0.990 -0.000 0.000 -0.001 0.005 -0.000 0.992 atomic mag. moment = -2.75695 atom 8 Tr[ns(na)] (up, down, total) = 2.16686 4.92381 7.09067 spin 1 eigenvalues: 0.075 0.162 0.222 0.817 0.891 eigenvectors: 0.678 0.004 0.001 0.008 0.308 0.030 0.178 0.075 0.683 0.034 0.107 0.305 0.114 0.135 0.340 0.065 0.279 0.457 0.154 0.045 0.120 0.235 0.353 0.019 0.273 occupations: 0.333 -0.135 0.238 0.129 0.227 -0.135 0.636 0.132 -0.226 0.000 0.238 0.132 0.495 0.002 0.233 0.129 -0.226 0.002 0.318 0.014 0.227 0.000 0.233 0.014 0.384 spin 2 eigenvalues: 0.964 0.980 0.992 0.993 0.995 eigenvectors: 0.001 0.074 0.476 0.080 0.369 0.603 0.301 0.009 0.041 0.047 0.301 0.496 0.002 0.044 0.157 0.055 0.022 0.381 0.424 0.119 0.040 0.108 0.133 0.412 0.308 occupations: 0.992 0.002 -0.004 -0.001 0.000 0.002 0.972 -0.007 -0.006 0.002 -0.004 -0.007 0.978 -0.002 0.007 -0.001 -0.006 -0.002 0.991 0.001 0.000 0.002 0.007 0.001 0.991 atomic mag. moment = -2.75695 atom 9 Tr[ns(na)] (up, down, total) = 2.16686 4.92381 7.09067 spin 1 eigenvalues: 0.075 0.162 0.222 0.817 0.891 eigenvectors: 0.678 0.004 0.001 0.008 0.308 0.136 0.475 0.024 0.009 0.356 0.000 0.008 0.165 0.809 0.018 0.183 0.467 0.031 0.006 0.313 0.002 0.046 0.778 0.167 0.006 occupations: 0.333 0.274 -0.002 -0.261 -0.001 0.274 0.417 -0.005 -0.233 -0.001 -0.002 -0.005 0.715 0.004 0.227 -0.261 -0.233 0.004 0.380 0.022 -0.001 -0.001 0.227 0.022 0.322 spin 2 eigenvalues: 0.964 0.980 0.992 0.993 0.995 eigenvectors: 0.001 0.074 0.476 0.080 0.369 0.008 0.781 0.000 0.007 0.204 0.897 0.015 0.010 0.078 0.000 0.003 0.128 0.390 0.053 0.426 0.092 0.001 0.124 0.783 0.000 occupations: 0.992 -0.004 0.000 0.000 -0.001 -0.004 0.983 0.001 -0.005 -0.001 0.000 0.001 0.967 0.001 0.008 0.000 -0.005 0.001 0.992 -0.000 -0.001 -0.001 0.008 -0.000 0.990 atomic mag. moment = -2.75695 atom 10 Tr[ns(na)] (up, down, total) = 4.92382 2.16685 7.09067 spin 1 eigenvalues: 0.964 0.980 0.992 0.993 0.995 eigenvectors: 0.001 0.074 0.476 0.080 0.369 0.746 0.113 0.007 0.080 0.055 0.158 0.684 0.004 0.005 0.150 0.084 0.044 0.000 0.776 0.095 0.011 0.085 0.514 0.059 0.331 occupations: 0.992 -0.002 -0.003 0.001 0.000 -0.002 0.970 0.007 0.008 0.001 -0.003 0.007 0.980 -0.001 -0.005 0.001 0.008 -0.001 0.990 -0.000 0.000 0.001 -0.005 -0.000 0.992 spin 2 eigenvalues: 0.075 0.162 0.222 0.817 0.891 eigenvectors: 0.678 0.004 0.001 0.008 0.308 0.039 0.071 0.185 0.535 0.170 0.098 0.412 0.005 0.283 0.203 0.030 0.024 0.726 0.100 0.120 0.155 0.489 0.083 0.074 0.199 occupations: 0.333 0.138 0.236 0.132 -0.225 0.138 0.644 -0.127 0.231 -0.005 0.236 -0.127 0.487 0.002 -0.229 0.132 0.231 0.002 0.355 -0.036 -0.225 -0.005 -0.229 -0.036 0.347 atomic mag. moment = 2.75697 atom 11 Tr[ns(na)] (up, down, total) = 4.92382 2.16685 7.09067 spin 1 eigenvalues: 0.964 0.980 0.992 0.993 0.995 eigenvectors: 0.001 0.074 0.476 0.080 0.369 0.603 0.301 0.009 0.041 0.047 0.301 0.496 0.002 0.044 0.157 0.055 0.022 0.381 0.424 0.119 0.040 0.108 0.133 0.412 0.308 occupations: 0.992 -0.002 0.004 -0.001 0.000 -0.002 0.972 -0.007 0.006 -0.002 0.004 -0.007 0.978 0.002 -0.007 -0.001 0.006 0.002 0.991 0.001 0.000 -0.002 -0.007 0.001 0.991 spin 2 eigenvalues: 0.075 0.162 0.222 0.817 0.891 eigenvectors: 0.678 0.004 0.001 0.008 0.308 0.030 0.178 0.075 0.683 0.034 0.107 0.305 0.114 0.135 0.339 0.065 0.279 0.457 0.154 0.045 0.120 0.235 0.353 0.019 0.273 occupations: 0.333 0.135 -0.238 0.129 0.227 0.135 0.636 0.132 0.226 -0.000 -0.238 0.132 0.495 -0.002 -0.233 0.129 0.226 -0.002 0.318 0.014 0.227 -0.000 -0.233 0.014 0.384 atomic mag. moment = 2.75697 atom 12 Tr[ns(na)] (up, down, total) = 4.92382 2.16685 7.09067 spin 1 eigenvalues: 0.964 0.980 0.992 0.993 0.995 eigenvectors: 0.001 0.074 0.476 0.080 0.369 0.008 0.781 0.000 0.007 0.204 0.897 0.015 0.010 0.078 0.000 0.003 0.128 0.390 0.053 0.426 0.092 0.001 0.124 0.783 0.000 occupations: 0.992 0.004 -0.000 0.000 -0.001 0.004 0.983 0.001 0.005 0.001 -0.000 0.001 0.967 -0.001 -0.008 0.000 0.005 -0.001 0.992 -0.000 -0.001 0.001 -0.008 -0.000 0.990 spin 2 eigenvalues: 0.075 0.162 0.222 0.817 0.891 eigenvectors: 0.678 0.004 0.001 0.008 0.308 0.136 0.475 0.024 0.009 0.356 0.000 0.008 0.165 0.809 0.018 0.183 0.467 0.031 0.006 0.313 0.002 0.046 0.778 0.167 0.006 occupations: 0.333 -0.274 0.002 -0.261 -0.001 -0.274 0.417 -0.005 0.233 0.001 0.002 -0.005 0.715 -0.004 -0.227 -0.261 0.233 -0.004 0.380 0.022 -0.001 0.001 -0.227 0.022 0.322 atomic mag. moment = 2.75697 N of occupied +U levels = 85.088030 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.2378 ev ! total energy = -938.30136752 Ry estimated scf accuracy < 0.00009334 Ry smearing contrib. (-TS) = 0.07809298 Ry internal energy E=F+TS = -938.37946051 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = 22.93078876 Ry hartree contribution = 142.71372638 Ry xc contribution = -398.15873137 Ry ewald contribution = -708.05403928 Ry Hubbard energy = 2.18879500 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 37.93 Bohr mag/cell convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00456675 -0.00994247 -0.00297442 atom 2 type 1 force = 0.01089381 0.00101631 -0.00297442 atom 3 type 1 force = -0.00632706 0.00892616 -0.00297442 atom 4 type 2 force = -0.00456688 -0.00993792 0.00297696 atom 5 type 2 force = 0.01088993 0.00101393 0.00297696 atom 6 type 2 force = -0.00632305 0.00892399 0.00297696 atom 7 type 2 force = -0.00632305 -0.00892399 0.00297696 atom 8 type 2 force = -0.00456688 0.00993792 0.00297696 atom 9 type 2 force = 0.01088993 -0.00101393 0.00297696 atom 10 type 1 force = -0.00632706 -0.00892616 -0.00297442 atom 11 type 1 force = -0.00456675 0.00994247 -0.00297442 atom 12 type 1 force = 0.01089381 -0.00101631 -0.00297442 atom 13 type 3 force = 0.00000000 0.00000000 -0.00000384 atom 14 type 3 force = 0.00000000 0.00000000 -0.00000384 atom 15 type 3 force = 0.00000000 0.00000000 0.01391231 atom 16 type 3 force = -0.00000000 -0.00000000 -0.01392006 atom 17 type 3 force = -0.00000000 0.00000000 -0.01392006 atom 18 type 3 force = -0.00000000 0.00000000 0.01391231 atom 19 type 3 force = -0.00432470 0.00167627 0.00000132 atom 20 type 3 force = 0.00071066 -0.00458344 0.00000132 atom 21 type 3 force = 0.00361404 0.00290717 0.00000132 atom 22 type 3 force = 0.00361404 -0.00290717 0.00000132 atom 23 type 3 force = -0.00432470 -0.00167627 0.00000132 atom 24 type 3 force = 0.00071066 0.00458344 0.00000132 Total force = 0.049456 Total SCF correction = 0.008736 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 8.40 0.00011376 -0.00000000 0.00000000 16.74 -0.00 0.00 -0.00000000 0.00011376 0.00000000 -0.00 16.74 0.00 0.00000000 -0.00000000 -0.00005619 0.00 -0.00 -8.27 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -938.2939103110 Ry enthalpy new = -938.3013675243 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0503692593 bohr new conv_thr = 0.0000310717 Ry new unit-cell volume = 2469.29725 a.u.^3 ( 365.91210 Ang^3 ) density = 0.10891 g/cm^3 CELL_PARAMETERS (alat= 11.24198072) 1.009762829 0.000000000 0.000000000 -0.504881414 0.874480261 -0.000000000 0.000000000 0.000000000 1.968228313 ATOMIC_POSITIONS (crystal) Fe1 0.3933657534 0.0696520070 0.1212594722 Fe1 0.9303480040 0.3237137583 0.1212594722 Fe1 0.6762862417 0.6066342466 0.1212594722 Fe2 0.3933657922 0.0696529340 0.3787408813 Fe2 0.9303470770 0.3237128703 0.3787408813 Fe2 0.6762871297 0.6066342078 0.3787408813 Fe2 0.0696529340 0.3933657922 0.8787408813 Fe2 0.3237128703 0.9303470770 0.8787408813 Fe2 0.6066342078 0.6762871297 0.8787408813 Fe1 0.0696520070 0.3933657534 0.6212594652 Fe1 0.3237137583 0.9303480040 0.6212594652 Fe1 0.6066342466 0.6762862417 0.6212594652 S 0.0000000000 0.0000000000 -0.0000007180 S 0.0000000000 0.0000000000 0.4999992820 S 0.3333333430 0.6666666870 0.0269682953 S 0.3333333430 0.6666666870 0.4730303468 S 0.6666666870 0.3333333430 0.9730303468 S 0.6666666870 0.3333333430 0.5269683063 S 0.6634412946 0.9997844059 0.2500003418 S 0.0002156181 0.6636568886 0.2500003418 S 0.3363430814 0.3365587054 0.2500003418 S 0.9997844059 0.6634412946 0.7500003418 S 0.6636568886 0.0002156181 0.7500003418 S 0.3365587054 0.3363430814 0.7500003418 Writing output data file 2/1.save/ NEW-OLD atomic charge density approx. for the potential extrapolated charge 169.45263, renormalised to 168.00000 Generating pointlists ... Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 19302.9 secs Self-consistent Calculation iteration # 1 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 9.7 --- enter write_ns --- LDA+U parameters: U( 1) = 7.10000000 U( 2) = 7.10000000 atom 1 Tr[ns(na)] (up, down, total) = 4.92028 2.09307 7.01335 spin 1 eigenvalues: 0.962 0.979 0.991 0.993 0.995 eigenvectors: 0.002 0.067 0.469 0.115 0.347 0.576 0.328 0.013 0.035 0.047 0.325 0.470 0.004 0.045 0.157 0.054 0.024 0.426 0.366 0.130 0.043 0.110 0.088 0.440 0.319 occupations: 0.992 -0.001 -0.004 -0.001 -0.000 -0.001 0.971 0.008 0.007 0.002 -0.004 0.008 0.977 -0.002 -0.007 -0.001 0.007 -0.002 0.990 -0.001 -0.000 0.002 -0.007 -0.001 0.990 spin 2 eigenvalues: 0.073 0.153 0.208 0.787 0.872 eigenvectors: 0.678 0.004 0.001 0.009 0.308 0.030 0.178 0.074 0.687 0.031 0.108 0.304 0.112 0.132 0.343 0.066 0.279 0.457 0.154 0.044 0.119 0.235 0.355 0.017 0.273 occupations: 0.326 0.132 0.234 0.126 -0.222 0.132 0.613 -0.126 0.219 -0.001 0.234 -0.126 0.481 0.004 -0.231 0.126 0.219 0.004 0.302 -0.017 -0.222 -0.001 -0.231 -0.017 0.371 atomic mag. moment = 2.82721 atom 2 Tr[ns(na)] (up, down, total) = 4.92028 2.09307 7.01335 spin 1 eigenvalues: 0.962 0.979 0.991 0.993 0.995 eigenvectors: 0.002 0.067 0.469 0.115 0.347 0.013 0.775 0.000 0.008 0.204 0.888 0.024 0.017 0.072 0.000 0.004 0.133 0.341 0.074 0.448 0.093 0.001 0.174 0.731 0.001 occupations: 0.992 0.004 0.001 0.000 0.001 0.004 0.982 -0.001 0.005 -0.001 0.001 -0.001 0.965 0.001 -0.009 0.000 0.005 0.001 0.991 0.000 0.001 -0.001 -0.009 0.000 0.990 spin 2 eigenvalues: 0.073 0.153 0.208 0.787 0.872 eigenvectors: 0.678 0.004 0.001 0.009 0.308 0.138 0.474 0.024 0.010 0.355 0.000 0.008 0.162 0.810 0.020 0.182 0.468 0.032 0.007 0.311 0.003 0.046 0.781 0.164 0.006 occupations: 0.326 -0.268 -0.003 -0.255 0.002 -0.268 0.405 0.006 0.230 -0.002 -0.003 0.006 0.689 0.005 -0.220 -0.255 0.230 0.005 0.368 -0.021 0.002 -0.002 -0.220 -0.021 0.304 atomic mag. moment = 2.82721 atom 3 Tr[ns(na)] (up, down, total) = 4.92028 2.09307 7.01335 spin 1 eigenvalues: 0.962 0.979 0.991 0.993 0.995 eigenvectors: 0.002 0.067 0.469 0.115 0.347 0.762 0.094 0.012 0.077 0.055 0.139 0.704 0.004 0.003 0.149 0.088 0.044 0.005 0.768 0.095 0.009 0.090 0.510 0.037 0.353 occupations: 0.992 -0.002 0.003 0.001 -0.000 -0.002 0.968 -0.007 0.009 -0.001 0.003 -0.007 0.979 0.001 -0.005 0.001 0.009 0.001 0.990 0.001 -0.000 -0.001 -0.005 0.001 0.991 spin 2 eigenvalues: 0.073 0.153 0.208 0.787 0.872 eigenvectors: 0.678 0.004 0.001 0.009 0.308 0.039 0.071 0.182 0.532 0.176 0.099 0.411 0.005 0.288 0.199 0.029 0.024 0.730 0.096 0.121 0.156 0.490 0.083 0.075 0.197 occupations: 0.326 0.137 -0.231 0.129 0.220 0.137 0.624 0.120 0.226 0.008 -0.231 0.120 0.471 -0.005 -0.224 0.129 0.226 -0.005 0.338 0.038 0.220 0.008 -0.224 0.038 0.334 atomic mag. moment = 2.82721 atom 4 Tr[ns(na)] (up, down, total) = 2.09314 4.92028 7.01342 spin 1 eigenvalues: 0.073 0.153 0.208 0.787 0.872 eigenvectors: 0.678 0.004 0.001 0.009 0.308 0.030 0.178 0.074 0.688 0.031 0.108 0.304 0.112 0.132 0.344 0.066 0.279 0.457 0.154 0.044 0.119 0.235 0.355 0.017 0.273 occupations: 0.326 -0.132 -0.234 0.126 -0.222 -0.132 0.613 -0.126 -0.219 0.001 -0.234 -0.126 0.481 -0.004 0.231 0.126 -0.219 -0.004 0.302 -0.017 -0.222 0.001 0.231 -0.017 0.371 spin 2 eigenvalues: 0.962 0.979 0.991 0.993 0.995 eigenvectors: 0.002 0.067 0.469 0.115 0.347 0.576 0.328 0.013 0.035 0.047 0.325 0.470 0.004 0.045 0.157 0.054 0.024 0.426 0.366 0.130 0.043 0.110 0.088 0.440 0.319 occupations: 0.992 0.001 0.004 -0.001 -0.000 0.001 0.971 0.008 -0.007 -0.002 0.004 0.008 0.977 0.002 0.007 -0.001 -0.007 0.002 0.990 -0.001 -0.000 -0.002 0.007 -0.001 0.990 atomic mag. moment = -2.82715 atom 5 Tr[ns(na)] (up, down, total) = 2.09314 4.92028 7.01342 spin 1 eigenvalues: 0.073 0.153 0.208 0.787 0.872 eigenvectors: 0.678 0.004 0.001 0.009 0.308 0.138 0.474 0.024 0.010 0.355 0.000 0.008 0.162 0.810 0.020 0.182 0.468 0.032 0.007 0.311 0.003 0.046 0.781 0.164 0.006 occupations: 0.326 0.268 0.003 -0.255 0.002 0.268 0.405 0.006 -0.230 0.002 0.003 0.006 0.689 -0.005 0.220 -0.255 -0.230 -0.005 0.368 -0.021 0.002 0.002 0.220 -0.021 0.304 spin 2 eigenvalues: 0.962 0.979 0.991 0.993 0.995 eigenvectors: 0.002 0.067 0.469 0.115 0.347 0.013 0.775 0.000 0.008 0.204 0.888 0.024 0.017 0.072 0.000 0.004 0.133 0.341 0.074 0.448 0.093 0.001 0.174 0.731 0.001 occupations: 0.992 -0.004 -0.001 0.000 0.001 -0.004 0.982 -0.001 -0.005 0.001 -0.001 -0.001 0.965 -0.001 0.009 0.000 -0.005 -0.001 0.991 0.000 0.001 0.001 0.009 0.000 0.990 atomic mag. moment = -2.82715 atom 6 Tr[ns(na)] (up, down, total) = 2.09314 4.92028 7.01342 spin 1 eigenvalues: 0.073 0.153 0.208 0.787 0.872 eigenvectors: 0.678 0.004 0.001 0.009 0.308 0.039 0.071 0.182 0.532 0.176 0.099 0.411 0.005 0.288 0.198 0.029 0.024 0.730 0.096 0.121 0.156 0.490 0.083 0.075 0.196 occupations: 0.326 -0.137 0.231 0.129 0.220 -0.137 0.624 0.120 -0.226 -0.008 0.231 0.120 0.471 0.005 0.224 0.129 -0.226 0.005 0.339 0.038 0.220 -0.008 0.224 0.038 0.334 spin 2 eigenvalues: 0.962 0.979 0.991 0.993 0.995 eigenvectors: 0.002 0.067 0.469 0.115 0.347 0.762 0.094 0.012 0.077 0.055 0.139 0.704 0.004 0.003 0.149 0.088 0.044 0.005 0.768 0.095 0.010 0.090 0.510 0.037 0.353 occupations: 0.992 0.002 -0.003 0.001 -0.000 0.002 0.968 -0.007 -0.009 0.001 -0.003 -0.007 0.979 -0.001 0.005 0.001 -0.009 -0.001 0.990 0.001 -0.000 0.001 0.005 0.001 0.991 atomic mag. moment = -2.82715 atom 7 Tr[ns(na)] (up, down, total) = 2.09314 4.92028 7.01342 spin 1 eigenvalues: 0.073 0.153 0.208 0.787 0.872 eigenvectors: 0.678 0.004 0.001 0.009 0.308 0.039 0.071 0.182 0.532 0.176 0.099 0.411 0.005 0.288 0.198 0.029 0.024 0.730 0.096 0.121 0.156 0.490 0.083 0.075 0.196 occupations: 0.326 -0.137 -0.231 0.129 -0.220 -0.137 0.624 -0.120 -0.226 0.008 -0.231 -0.120 0.471 -0.005 0.224 0.129 -0.226 -0.005 0.339 -0.038 -0.220 0.008 0.224 -0.038 0.334 spin 2 eigenvalues: 0.962 0.979 0.991 0.993 0.995 eigenvectors: 0.002 0.067 0.469 0.115 0.347 0.762 0.094 0.012 0.077 0.055 0.139 0.704 0.004 0.003 0.149 0.088 0.044 0.005 0.768 0.095 0.010 0.090 0.510 0.037 0.353 occupations: 0.992 0.002 0.003 0.001 0.000 0.002 0.968 0.007 -0.009 -0.001 0.003 0.007 0.979 0.001 0.005 0.001 -0.009 0.001 0.990 -0.001 0.000 -0.001 0.005 -0.001 0.991 atomic mag. moment = -2.82715 atom 8 Tr[ns(na)] (up, down, total) = 2.09314 4.92028 7.01342 spin 1 eigenvalues: 0.073 0.153 0.208 0.787 0.872 eigenvectors: 0.678 0.004 0.001 0.009 0.308 0.030 0.178 0.074 0.688 0.031 0.108 0.304 0.112 0.132 0.344 0.066 0.279 0.457 0.154 0.044 0.119 0.235 0.355 0.017 0.273 occupations: 0.326 -0.132 0.234 0.126 0.222 -0.132 0.613 0.126 -0.219 -0.001 0.234 0.126 0.481 0.004 0.231 0.126 -0.219 0.004 0.302 0.017 0.222 -0.001 0.231 0.017 0.371 spin 2 eigenvalues: 0.962 0.979 0.991 0.993 0.995 eigenvectors: 0.002 0.067 0.469 0.115 0.347 0.576 0.328 0.013 0.035 0.047 0.325 0.470 0.004 0.045 0.157 0.054 0.024 0.426 0.366 0.130 0.043 0.110 0.088 0.440 0.319 occupations: 0.992 0.001 -0.004 -0.001 0.000 0.001 0.971 -0.008 -0.007 0.002 -0.004 -0.008 0.977 -0.002 0.007 -0.001 -0.007 -0.002 0.990 0.001 0.000 0.002 0.007 0.001 0.990 atomic mag. moment = -2.82715 atom 9 Tr[ns(na)] (up, down, total) = 2.09314 4.92028 7.01342 spin 1 eigenvalues: 0.073 0.153 0.208 0.787 0.872 eigenvectors: 0.678 0.004 0.001 0.009 0.308 0.138 0.474 0.024 0.010 0.355 0.000 0.008 0.162 0.810 0.020 0.182 0.468 0.032 0.007 0.311 0.003 0.046 0.781 0.164 0.006 occupations: 0.326 0.268 -0.003 -0.255 -0.002 0.268 0.405 -0.006 -0.230 -0.002 -0.003 -0.006 0.689 0.005 0.220 -0.255 -0.230 0.005 0.368 0.021 -0.002 -0.002 0.220 0.021 0.304 spin 2 eigenvalues: 0.962 0.979 0.991 0.993 0.995 eigenvectors: 0.002 0.067 0.469 0.115 0.347 0.013 0.775 0.000 0.008 0.204 0.888 0.024 0.017 0.072 0.000 0.004 0.133 0.341 0.074 0.448 0.093 0.001 0.174 0.731 0.001 occupations: 0.992 -0.004 0.001 0.000 -0.001 -0.004 0.982 0.001 -0.005 -0.001 0.001 0.001 0.965 0.001 0.009 0.000 -0.005 0.001 0.991 -0.000 -0.001 -0.001 0.009 -0.000 0.990 atomic mag. moment = -2.82715 atom 10 Tr[ns(na)] (up, down, total) = 4.92028 2.09307 7.01335 spin 1 eigenvalues: 0.962 0.979 0.991 0.993 0.995 eigenvectors: 0.002 0.067 0.469 0.115 0.347 0.762 0.094 0.012 0.077 0.055 0.139 0.704 0.004 0.003 0.149 0.088 0.044 0.005 0.768 0.095 0.009 0.090 0.510 0.037 0.353 occupations: 0.992 -0.002 -0.003 0.001 0.000 -0.002 0.968 0.007 0.009 0.001 -0.003 0.007 0.979 -0.001 -0.005 0.001 0.009 -0.001 0.990 -0.001 0.000 0.001 -0.005 -0.001 0.991 spin 2 eigenvalues: 0.073 0.153 0.208 0.787 0.872 eigenvectors: 0.678 0.004 0.001 0.009 0.308 0.039 0.071 0.182 0.532 0.176 0.099 0.411 0.005 0.288 0.199 0.029 0.024 0.730 0.096 0.121 0.156 0.490 0.083 0.075 0.197 occupations: 0.326 0.137 0.231 0.129 -0.220 0.137 0.624 -0.120 0.226 -0.008 0.231 -0.120 0.471 0.005 -0.224 0.129 0.226 0.005 0.338 -0.038 -0.220 -0.008 -0.224 -0.038 0.334 atomic mag. moment = 2.82721 atom 11 Tr[ns(na)] (up, down, total) = 4.92028 2.09307 7.01335 spin 1 eigenvalues: 0.962 0.979 0.991 0.993 0.995 eigenvectors: 0.002 0.067 0.469 0.115 0.347 0.576 0.328 0.013 0.035 0.047 0.325 0.470 0.004 0.045 0.157 0.054 0.024 0.426 0.366 0.130 0.043 0.110 0.088 0.440 0.319 occupations: 0.992 -0.001 0.004 -0.001 0.000 -0.001 0.971 -0.008 0.007 -0.002 0.004 -0.008 0.977 0.002 -0.007 -0.001 0.007 0.002 0.990 0.001 0.000 -0.002 -0.007 0.001 0.990 spin 2 eigenvalues: 0.073 0.153 0.208 0.787 0.872 eigenvectors: 0.678 0.004 0.001 0.009 0.308 0.030 0.178 0.074 0.687 0.031 0.108 0.304 0.112 0.132 0.343 0.066 0.279 0.457 0.154 0.044 0.119 0.235 0.355 0.017 0.273 occupations: 0.326 0.132 -0.234 0.126 0.222 0.132 0.613 0.126 0.219 0.001 -0.234 0.126 0.481 -0.004 -0.231 0.126 0.219 -0.004 0.302 0.017 0.222 0.001 -0.231 0.017 0.371 atomic mag. moment = 2.82721 atom 12 Tr[ns(na)] (up, down, total) = 4.92028 2.09307 7.01335 spin 1 eigenvalues: 0.962 0.979 0.991 0.993 0.995 eigenvectors: 0.002 0.067 0.469 0.115 0.347 0.013 0.775 0.000 0.008 0.204 0.888 0.024 0.017 0.072 0.000 0.004 0.133 0.341 0.074 0.448 0.093 0.001 0.174 0.731 0.001 occupations: 0.992 0.004 -0.001 0.000 -0.001 0.004 0.982 0.001 0.005 0.001 -0.001 0.001 0.965 -0.001 -0.009 0.000 0.005 -0.001 0.991 -0.000 -0.001 0.001 -0.009 -0.000 0.990 spin 2 eigenvalues: 0.073 0.153 0.208 0.787 0.872 eigenvectors: 0.678 0.004 0.001 0.009 0.308 0.138 0.474 0.024 0.010 0.355 0.000 0.008 0.162 0.810 0.020 0.182 0.468 0.032 0.007 0.311 0.003 0.046 0.781 0.164 0.006 occupations: 0.326 -0.268 0.003 -0.255 -0.002 -0.268 0.405 -0.006 0.230 0.002 0.003 -0.006 0.689 -0.005 -0.220 -0.255 0.230 -0.005 0.368 0.021 -0.002 0.002 -0.220 0.021 0.304 atomic mag. moment = 2.82721 N of occupied +U levels = 84.160608 --- exit write_ns --- total cpu time spent up to now is 20504.0 secs total energy = -938.24654805 Ry estimated scf accuracy < 0.09984160 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.66 Bohr mag/cell iteration # 2 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.94E-05, avg # of iterations = 3.4 total cpu time spent up to now is 21090.9 secs total energy = -938.30778177 Ry estimated scf accuracy < 0.09644434 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 37.82 Bohr mag/cell iteration # 3 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.74E-05, avg # of iterations = 1.0 total cpu time spent up to now is 21434.4 secs total energy = -938.30458620 Ry estimated scf accuracy < 0.02675800 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 37.94 Bohr mag/cell iteration # 4 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 21813.5 secs total energy = -938.30802393 Ry estimated scf accuracy < 0.00110059 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.05 Bohr mag/cell iteration # 5 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.55E-07, avg # of iterations = 4.0 total cpu time spent up to now is 22390.0 secs total energy = -938.30883242 Ry estimated scf accuracy < 0.00050824 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.04 Bohr mag/cell iteration # 6 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 22730.0 secs total energy = -938.30914128 Ry estimated scf accuracy < 0.00039068 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.03 Bohr mag/cell iteration # 7 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 23098.6 secs total energy = -938.30829866 Ry estimated scf accuracy < 0.00040253 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 38.02 Bohr mag/cell iteration # 8 ecut= 120.00 Ry beta= 0.70 Davidson diagonalization with overlap