Program PWSCF v.6.5 starts on 5Aug2020 at 10:22:29 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) 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 > 1.45 GB Estimated total dynamical RAM > 28.93 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 159.4 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 695.5 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 1133.8 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 1571.6 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 1912.7 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 2408.1 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 2859.0 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 3199.4 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 3590.9 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 3948.2 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 4287.8 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 4634.2 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 5171.4 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 5513.1 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 5894.3 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 6371.6 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 6885.5 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 7324.1 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 7829.6 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 8337.3 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 8825.6 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 9169.2 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 9695.6 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 10303.0 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 10789.5 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 Writing output data file 2/1.save/ init_run : 156.15s CPU 158.65s WALL ( 1 calls) electrons : 10495.40s CPU 10631.13s WALL ( 1 calls) forces : 174.39s CPU 176.17s WALL ( 1 calls) stress : 800.83s CPU 807.38s WALL ( 1 calls) Called by init_run: wfcinit : 146.06s CPU 147.91s WALL ( 1 calls) potinit : 2.12s CPU 2.17s WALL ( 1 calls) hinit0 : 3.59s CPU 3.65s WALL ( 1 calls) Called by electrons: c_bands : 8976.57s CPU 9070.35s WALL ( 24 calls) sum_band : 1434.73s CPU 1459.60s WALL ( 24 calls) v_of_rho : 4.17s CPU 4.26s WALL ( 25 calls) newd : 68.90s CPU 84.88s WALL ( 25 calls) mix_rho : 9.96s CPU 10.23s WALL ( 24 calls) Called by c_bands: init_us_2 : 99.83s CPU 100.49s WALL ( 7020 calls) cegterg : 8606.67s CPU 8698.37s WALL ( 3120 calls) Called by *egterg: cdiaghg : 767.56s CPU 776.07s WALL ( 11916 calls) h_psi : 5966.38s CPU 6024.56s WALL ( 12046 calls) s_psi : 480.89s CPU 482.83s WALL ( 12436 calls) g_psi : 24.48s CPU 24.64s WALL ( 8796 calls) Called by h_psi: h_psi:calbec : 480.07s CPU 483.88s WALL ( 12046 calls) vloc_psi : 4362.81s CPU 4383.20s WALL ( 12046 calls) add_vuspsi : 523.94s CPU 532.86s WALL ( 12046 calls) vhpsi : 563.95s CPU 569.36s WALL ( 12046 calls) General routines calbec : 1233.04s CPU 1241.18s WALL ( 145122 calls) fft : 14.22s CPU 15.02s WALL ( 279 calls) ffts : 2.72s CPU 2.75s WALL ( 591 calls) fftw : 4962.35s CPU 4983.78s WALL ( 2303738 calls) interpolate : 2.79s CPU 2.93s WALL ( 50 calls) davcio : 0.01s CPU 4.06s WALL ( 260 calls) Parallel routines fft_scatt_xy : 302.73s CPU 306.31s WALL ( 2304608 calls) fft_scatt_yz : 771.36s CPU 778.40s WALL ( 2304608 calls) Hubbard U routines new_ns : 68.20s CPU 68.65s WALL ( 24 calls) new_ns : 68.20s CPU 68.65s WALL ( 24 calls) vhpsi : 563.95s CPU 569.36s WALL ( 12046 calls) force_hub : 123.60s CPU 124.28s WALL ( 1 calls) stres_hub : 364.49s CPU 366.51s WALL ( 1 calls) PWSCF : 3h14m CPU 3h20m WALL This run was terminated on: 13:43:14 5Aug2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=