Program PWSCF v.6.0 (svn rev. 13079) starts on 8Mar2017 at 14: 6:15 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); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from bforel.inp 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 Message from routine iosys: minimal I/O required, wf_collect reset to FALSE file Bi.pbe-d-mt.UPF: wavefunction(s) 5F renormalized file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 309 309 127 21653 21653 5925 Max 310 310 128 21662 21662 5936 Sum 1237 1237 511 86625 86625 23727 Title: bfo.cif bravais-lattice index = 4 lattice parameter (alat) = 10.5626 a.u. unit-cell volume = 2532.7505 (a.u.)^3 number of atoms/cell = 30 number of atomic types = 3 number of electrons = 246.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 61.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.1000 number of iterations used = 10 local-TF mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 10.562600 celldm(2)= 0.000000 celldm(3)= 2.481700 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 2.481700 ) 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 0.402950 ) PseudoPot. # 1 for Bi read from file: /home/quantum/Documents/qe/upf_files/Bi.pbe-d-mt.UPF MD5 check sum: bcf2e91d601ffcee4caef0b3fa158f04 Pseudo is Norm-conserving, Zval = 15.0 Generated by new atomic code, or converted to UPF format Using radial grid of 331 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 2 for Fe read from file: /home/quantum/Documents/qe/upf_files/Fe.pbe-nd-rrkjus.UPF MD5 check sum: 398036227a04b607635f6f5e8dfd8242 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 O read from file: /home/quantum/Documents/qe/upf_files/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 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 Bi 15.00 208.98000 Bi( 1.00) Fe 8.00 55.84000 Fe( 1.00) O 6.00 15.99000 O ( 1.00) Starting magnetic structure atomic species magnetization Bi 0.000 Fe 0.500 O 0.000 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe 2 4.0000 0.0000 0.0000 0.0000 3 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Bi tau( 1) = ( 0.0000000 -0.0000000 -0.0098081 ) 2 Bi tau( 2) = ( 0.0000000 0.0000000 1.2310657 ) 3 Bi tau( 3) = ( -0.0000000 0.5773503 1.6446870 ) 4 Bi tau( 4) = ( 0.5000000 0.2886751 0.8174403 ) 5 Bi tau( 5) = ( -0.0000000 0.5773503 0.4038112 ) 6 Bi tau( 6) = ( 0.5000000 0.2886751 2.0582945 ) 7 Fe tau( 7) = ( 0.0000000 0.0000000 0.5436182 ) 8 Fe tau( 8) = ( 0.0000000 0.0000000 1.7845203 ) 9 Fe tau( 9) = ( -0.0000000 0.5773503 2.1981098 ) 10 Fe tau( 10) = ( 0.5000000 0.2886751 1.3709144 ) 11 Fe tau( 11) = ( -0.0000000 0.5773503 0.9572616 ) 12 Fe tau( 12) = ( 0.5000000 0.2886751 0.1300030 ) 13 O tau( 13) = ( 0.4327508 0.0114010 2.3733166 ) 14 O tau( 14) = ( 0.7737510 0.3690727 2.3733166 ) 15 O tau( 15) = ( 0.2934982 0.4855517 2.3733166 ) 16 O tau( 16) = ( 0.7065062 0.4855574 1.1324706 ) 17 O tau( 17) = ( 0.2262418 0.3690736 1.1324706 ) 18 O tau( 18) = ( 0.5672520 0.0113944 1.1324706 ) 19 O tau( 19) = ( 0.4327511 0.5887491 1.5461040 ) 20 O tau( 20) = ( -0.0672529 0.3000747 0.7188376 ) 21 O tau( 21) = ( 0.2737527 0.0803988 1.5461040 ) 22 O tau( 22) = ( 0.2737542 0.6577454 0.7188376 ) 23 O tau( 23) = ( 0.7934962 0.1968774 1.5461040 ) 24 O tau( 24) = ( -0.2065013 0.7742308 0.7188376 ) 25 O tau( 25) = ( 0.2065008 0.1968767 0.3052184 ) 26 O tau( 26) = ( 0.2065022 0.7742258 1.9597187 ) 27 O tau( 27) = ( 0.7262494 0.0803966 0.3052184 ) 28 O tau( 28) = ( -0.2737503 0.6577486 1.9597187 ) 29 O tau( 29) = ( 0.5672498 0.5887521 0.3052184 ) 30 O tau( 30) = ( 0.0672481 0.3000764 1.9597187 ) number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556 k( 2) = ( 0.0000000 0.0000000 -0.2014748), wk = 0.0555556 k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.3333333 k( 4) = ( 0.0000000 0.3849002 -0.2014748), wk = 0.3333333 k( 5) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1111111 k( 6) = ( 0.3333333 0.5773503 -0.2014748), wk = 0.1111111 Dense grid: 86625 G-vectors FFT dimensions: ( 45, 45, 108) Estimated max dynamical RAM per process > 305.43Mb Estimated total allocated dynamical RAM > 1221.72Mb Generating pointlists ... new r_m : 0.1753 (alat units) 1.8518 (a.u.) for type 1 new r_m : 0.1460 (alat units) 1.5420 (a.u.) for type 2 new r_m : 0.1460 (alat units) 1.5420 (a.u.) for type 3 Check: negative/imaginary core charge= -0.000043 0.000000 Initial potential from superposition of free atoms starting charge 246.38693, renormalised to 246.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 2) = 4.00000000 alpha( 2) = 0.00000000 atom 7 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 = 4.000000 atom 8 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 = 4.000000 atom 9 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 = 4.000000 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 = 4.000000 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 = 4.000000 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 = 4.000000 N of occupied +U levels = 36.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 176.1 secs per-process dynamical memory: 237.2 Mb Self-consistent Calculation iteration # 1 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 --- enter write_ns --- LDA+U parameters: U( 2) = 4.00000000 alpha( 2) = 0.00000000 atom 7 Tr[ns(na)] (up, down, total) = 4.96476 0.60217 5.56693 spin 1 eigenvalues: 0.988 0.988 0.996 0.997 0.997 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.588 0.005 0.000 0.387 0.020 0.005 0.588 0.000 0.020 0.387 0.109 0.298 0.000 0.030 0.563 0.298 0.109 0.000 0.563 0.030 occupations: 0.996 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 0.002 -0.004 -0.000 -0.000 0.991 -0.004 -0.002 -0.000 0.002 -0.004 0.993 0.000 -0.000 -0.004 -0.002 0.000 0.993 spin 2 eigenvalues: 0.078 0.078 0.079 0.184 0.184 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.309 0.052 0.000 0.487 0.152 0.052 0.309 0.000 0.152 0.487 0.050 0.589 0.000 0.010 0.352 0.589 0.050 0.000 0.352 0.010 occupations: 0.079 -0.000 -0.000 -0.000 -0.000 -0.000 0.146 -0.000 -0.032 0.040 -0.000 -0.000 0.146 0.040 0.032 -0.000 -0.032 0.040 0.116 0.000 -0.000 0.040 0.032 0.000 0.116 atomic mag. moment = 4.362592 atom 8 Tr[ns(na)] (up, down, total) = 4.96477 0.60200 5.56677 spin 1 eigenvalues: 0.988 0.988 0.996 0.997 0.997 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.047 0.545 0.000 0.155 0.252 0.545 0.047 0.000 0.252 0.155 0.223 0.185 0.000 0.113 0.479 0.185 0.223 0.000 0.479 0.113 occupations: 0.996 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 -0.002 -0.004 -0.000 -0.000 0.991 -0.004 0.002 -0.000 -0.002 -0.004 0.993 0.000 -0.000 -0.004 0.002 0.000 0.993 spin 2 eigenvalues: 0.078 0.078 0.079 0.184 0.184 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.056 0.305 0.000 0.007 0.631 0.305 0.056 0.000 0.631 0.007 0.144 0.495 0.000 0.183 0.178 0.495 0.144 0.000 0.178 0.183 occupations: 0.079 -0.000 -0.000 -0.000 -0.000 -0.000 0.146 -0.000 0.032 0.040 -0.000 -0.000 0.146 0.040 -0.032 -0.000 0.032 0.040 0.116 0.000 -0.000 0.040 -0.032 0.000 0.116 atomic mag. moment = 4.362767 atom 9 Tr[ns(na)] (up, down, total) = 4.96479 0.60236 5.56715 spin 1 eigenvalues: 0.988 0.988 0.996 0.997 0.997 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.588 0.004 0.000 0.387 0.021 0.004 0.588 0.000 0.021 0.387 0.107 0.300 0.000 0.030 0.563 0.300 0.107 0.000 0.563 0.030 occupations: 0.996 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 0.002 -0.004 -0.000 -0.000 0.991 -0.004 -0.002 -0.000 0.002 -0.004 0.993 0.000 -0.000 -0.004 -0.002 0.000 0.993 spin 2 eigenvalues: 0.078 0.078 0.079 0.184 0.184 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.310 0.051 0.000 0.487 0.152 0.051 0.310 0.000 0.152 0.487 0.050 0.588 0.000 0.009 0.352 0.588 0.050 0.000 0.352 0.009 occupations: 0.079 -0.000 -0.000 -0.000 -0.000 -0.000 0.146 -0.000 -0.032 0.040 -0.000 -0.000 0.146 0.040 0.032 -0.000 -0.032 0.040 0.116 0.000 -0.000 0.040 0.032 0.000 0.116 atomic mag. moment = 4.362428 atom 10 Tr[ns(na)] (up, down, total) = 4.96479 0.60176 5.56655 spin 1 eigenvalues: 0.988 0.988 0.996 0.997 0.997 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.591 0.004 0.000 0.384 0.021 0.004 0.591 0.000 0.021 0.384 0.107 0.298 0.000 0.030 0.565 0.298 0.107 0.000 0.565 0.030 occupations: 0.996 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 0.002 -0.004 -0.000 -0.000 0.991 -0.004 -0.002 -0.000 0.002 -0.004 0.993 0.000 -0.000 -0.004 -0.002 0.000 0.993 spin 2 eigenvalues: 0.078 0.078 0.079 0.184 0.184 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.310 0.052 0.000 0.488 0.151 0.052 0.310 0.000 0.151 0.488 0.050 0.589 0.000 0.010 0.352 0.589 0.050 0.000 0.352 0.010 occupations: 0.079 -0.000 -0.000 -0.000 -0.000 -0.000 0.146 -0.000 -0.032 0.040 -0.000 -0.000 0.146 0.040 0.032 -0.000 -0.032 0.040 0.116 0.000 -0.000 0.040 0.032 0.000 0.116 atomic mag. moment = 4.363024 atom 11 Tr[ns(na)] (up, down, total) = 4.96483 0.60184 5.56668 spin 1 eigenvalues: 0.988 0.988 0.996 0.997 0.997 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.047 0.547 0.000 0.155 0.251 0.547 0.047 0.000 0.251 0.155 0.222 0.184 0.000 0.113 0.481 0.184 0.222 0.000 0.481 0.113 occupations: 0.996 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 -0.002 -0.004 -0.000 -0.000 0.991 -0.004 0.002 -0.000 -0.002 -0.004 0.993 0.000 -0.000 -0.004 0.002 0.000 0.993 spin 2 eigenvalues: 0.078 0.078 0.079 0.184 0.184 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.056 0.305 0.000 0.007 0.631 0.305 0.056 0.000 0.631 0.007 0.143 0.496 0.000 0.183 0.178 0.496 0.143 0.000 0.178 0.183 occupations: 0.079 -0.000 -0.000 -0.000 -0.000 -0.000 0.146 -0.000 0.032 0.040 -0.000 -0.000 0.146 0.040 -0.032 -0.000 0.032 0.040 0.116 0.000 -0.000 0.040 -0.032 0.000 0.116 atomic mag. moment = 4.362991 atom 12 Tr[ns(na)] (up, down, total) = 4.96482 0.60218 5.56700 spin 1 eigenvalues: 0.988 0.988 0.996 0.997 0.997 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.047 0.547 0.000 0.155 0.252 0.547 0.047 0.000 0.252 0.155 0.222 0.184 0.000 0.113 0.481 0.184 0.222 0.000 0.481 0.113 occupations: 0.996 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 -0.002 -0.004 -0.000 -0.000 0.991 -0.004 0.002 -0.000 -0.002 -0.004 0.993 0.000 -0.000 -0.004 0.002 0.000 0.993 spin 2 eigenvalues: 0.078 0.078 0.079 0.184 0.184 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.056 0.305 0.000 0.007 0.632 0.305 0.056 0.000 0.632 0.007 0.144 0.495 0.000 0.183 0.178 0.495 0.144 0.000 0.178 0.183 occupations: 0.079 -0.000 -0.000 -0.000 -0.000 -0.000 0.146 -0.000 0.032 0.040 -0.000 -0.000 0.146 0.040 -0.032 -0.000 0.032 0.040 0.116 0.000 -0.000 0.040 -0.032 0.000 0.116 atomic mag. moment = 4.362641 N of occupied +U levels = 33.401076 --- exit write_ns --- total cpu time spent up to now is 449.1 secs total energy = -1758.70091187 Ry Harris-Foulkes estimate = -1759.84509249 Ry estimated scf accuracy < 17.48580475 Ry total magnetization = 29.94 Bohr mag/cell absolute magnetization = 29.95 Bohr mag/cell iteration # 2 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.11E-03, avg # of iterations = 1.0 total cpu time spent up to now is 692.9 secs total energy = -1752.78463400 Ry Harris-Foulkes estimate = -1758.83469146 Ry estimated scf accuracy < 13.56290113 Ry total magnetization = 30.00 Bohr mag/cell absolute magnetization = 30.01 Bohr mag/cell iteration # 3 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.51E-03, avg # of iterations = 3.0 total cpu time spent up to now is 1026.1 secs total energy = -1755.40436722 Ry Harris-Foulkes estimate = -1755.52107037 Ry estimated scf accuracy < 0.71356899 Ry total magnetization = 29.91 Bohr mag/cell absolute magnetization = 29.91 Bohr mag/cell iteration # 4 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 2.7 total cpu time spent up to now is 1375.5 secs total energy = -1755.34635734 Ry Harris-Foulkes estimate = -1755.57149682 Ry estimated scf accuracy < 0.75774053 Ry total magnetization = 30.00 Bohr mag/cell absolute magnetization = 30.01 Bohr mag/cell iteration # 5 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 2.2 negative rho (up, down): 2.605E-05 0.000E+00 total cpu time spent up to now is 1647.5 secs total energy = -1755.59166437 Ry Harris-Foulkes estimate = -1755.58437099 Ry estimated scf accuracy < 0.34545133 Ry total magnetization = 29.66 Bohr mag/cell absolute magnetization = 29.67 Bohr mag/cell iteration # 6 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.4 negative rho (up, down): 1.697E-04 0.000E+00 total cpu time spent up to now is 1896.5 secs total energy = -1755.47921943 Ry Harris-Foulkes estimate = -1755.59330752 Ry estimated scf accuracy < 0.39509954 Ry total magnetization = 29.61 Bohr mag/cell absolute magnetization = 29.63 Bohr mag/cell iteration # 7 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.0 negative rho (up, down): 1.641E-04 0.000E+00 total cpu time spent up to now is 2187.6 secs total energy = -1755.54214632 Ry Harris-Foulkes estimate = -1755.55828567 Ry estimated scf accuracy < 0.06784393 Ry total magnetization = 30.00 Bohr mag/cell absolute magnetization = 30.05 Bohr mag/cell iteration # 8 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 2.2 negative rho (up, down): 1.664E-04 0.000E+00 total cpu time spent up to now is 2435.0 secs total energy = -1755.54564574 Ry Harris-Foulkes estimate = -1755.54680626 Ry estimated scf accuracy < 0.01465600 Ry total magnetization = 29.99 Bohr mag/cell absolute magnetization = 30.03 Bohr mag/cell iteration # 9 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.96E-06, avg # of iterations = 2.2 negative rho (up, down): 7.198E-05 0.000E+00 total cpu time spent up to now is 2690.1 secs total energy = -1755.54362192 Ry Harris-Foulkes estimate = -1755.54601036 Ry estimated scf accuracy < 0.00974057 Ry total magnetization = 29.99 Bohr mag/cell absolute magnetization = 30.04 Bohr mag/cell iteration # 10 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.96E-06, avg # of iterations = 2.9 negative rho (up, down): 7.732E-05 0.000E+00 total cpu time spent up to now is 2996.2 secs total energy = -1755.54464023 Ry Harris-Foulkes estimate = -1755.54539505 Ry estimated scf accuracy < 0.00197650 Ry total magnetization = 30.00 Bohr mag/cell absolute magnetization = 30.05 Bohr mag/cell iteration # 11 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.03E-07, avg # of iterations = 1.7 negative rho (up, down): 7.779E-05 0.000E+00 total cpu time spent up to now is 3278.6 secs total energy = -1755.54504684 Ry Harris-Foulkes estimate = -1755.54504504 Ry estimated scf accuracy < 0.00013450 Ry total magnetization = 30.00 Bohr mag/cell absolute magnetization = 30.06 Bohr mag/cell iteration # 12 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.47E-08, avg # of iterations = 2.1 negative rho (up, down): 8.540E-05 0.000E+00 total cpu time spent up to now is 3562.7 secs total energy = -1755.54508010 Ry Harris-Foulkes estimate = -1755.54505771 Ry estimated scf accuracy < 0.00011368 Ry total magnetization = 30.00 Bohr mag/cell absolute magnetization = 30.06 Bohr mag/cell iteration # 13 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.62E-08, avg # of iterations = 2.0 negative rho (up, down): 1.075E-04 0.000E+00 total cpu time spent up to now is 3824.0 secs total energy = -1755.54506537 Ry Harris-Foulkes estimate = -1755.54509271 Ry estimated scf accuracy < 0.00023362 Ry total magnetization = 30.00 Bohr mag/cell absolute magnetization = 30.06 Bohr mag/cell iteration # 14 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.62E-08, avg # of iterations = 2.0 negative rho (up, down): 1.089E-04 0.000E+00 total cpu time spent up to now is 4142.0 secs total energy = -1755.54509304 Ry Harris-Foulkes estimate = -1755.54508893 Ry estimated scf accuracy < 0.00001384 Ry total magnetization = 30.00 Bohr mag/cell absolute magnetization = 30.05 Bohr mag/cell iteration # 15 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.62E-09, avg # of iterations = 1.9 negative rho (up, down): 1.046E-04 0.000E+00 total cpu time spent up to now is 4409.8 secs total energy = -1755.54508910 Ry Harris-Foulkes estimate = -1755.54509472 Ry estimated scf accuracy < 0.00003918 Ry total magnetization = 30.00 Bohr mag/cell absolute magnetization = 30.05 Bohr mag/cell iteration # 16 ecut= 61.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.62E-09, avg # of iterations = 1.5 negative rho (up, down): 1.036E-04 0.000E+00 Magnetic moment per site: atom: 1 charge: 10.7847 magn: 0.0088 constr: 0.0000 atom: 2 charge: 10.7847 magn: 0.0088 constr: 0.0000 atom: 3 charge: 10.7847 magn: 0.0088 constr: 0.0000 atom: 4 charge: 10.7847 magn: 0.0088 constr: 0.0000 atom: 5 charge: 10.7847 magn: 0.0088 constr: 0.0000 atom: 6 charge: 10.7847 magn: 0.0088 constr: 0.0000 atom: 7 charge: 5.1671 magn: 3.8676 constr: 0.0000 atom: 8 charge: 5.1671 magn: 3.8676 constr: 0.0000 atom: 9 charge: 5.1671 magn: 3.8676 constr: 0.0000 atom: 10 charge: 5.1671 magn: 3.8676 constr: 0.0000 atom: 11 charge: 5.1671 magn: 3.8676 constr: 0.0000 atom: 12 charge: 5.1671 magn: 3.8676 constr: 0.0000 atom: 13 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 14 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 15 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 16 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 17 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 18 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 19 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 20 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 21 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 22 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 23 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 24 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 25 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 26 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 27 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 28 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 29 charge: 5.4213 magn: 0.2223 constr: 0.0000 atom: 30 charge: 5.4213 magn: 0.2223 constr: 0.0000 total cpu time spent up to now is 4678.9 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 2) = 4.00000000 alpha( 2) = 0.00000000 atom 7 Tr[ns(na)] (up, down, total) = 4.95674 1.40870 6.36543 spin 1 eigenvalues: 0.991 0.991 0.992 0.992 0.992 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.017 0.601 0.000 0.001 0.382 0.601 0.017 0.000 0.382 0.001 0.112 0.270 0.000 0.124 0.493 0.270 0.112 0.000 0.493 0.124 occupations: 0.992 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 0.000 -0.000 -0.000 -0.000 0.991 0.000 -0.000 -0.000 0.000 0.000 0.991 spin 2 eigenvalues: 0.174 0.181 0.181 0.436 0.436 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.342 0.010 0.648 0.000 0.000 0.010 0.342 0.000 0.648 0.000 0.055 0.593 0.066 0.286 0.000 0.593 0.055 0.286 0.066 occupations: 0.174 -0.000 -0.000 -0.000 -0.000 -0.000 0.346 -0.000 -0.055 0.109 -0.000 -0.000 0.346 0.109 0.055 -0.000 -0.055 0.109 0.271 0.000 -0.000 0.109 0.055 0.000 0.271 atomic mag. moment = 3.548039 atom 8 Tr[ns(na)] (up, down, total) = 4.95674 1.40867 6.36541 spin 1 eigenvalues: 0.991 0.991 0.992 0.992 0.992 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.225 0.392 0.000 0.172 0.211 0.392 0.225 0.000 0.211 0.172 0.022 0.361 0.000 0.064 0.553 0.361 0.022 0.000 0.553 0.064 occupations: 0.992 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 0.000 -0.000 -0.000 -0.000 0.991 -0.000 -0.000 -0.000 0.000 -0.000 0.991 0.000 -0.000 -0.000 -0.000 0.000 0.991 spin 2 eigenvalues: 0.174 0.181 0.181 0.436 0.436 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.120 0.233 0.030 0.617 0.000 0.233 0.120 0.617 0.030 0.000 0.138 0.510 0.210 0.142 0.000 0.510 0.138 0.142 0.210 occupations: 0.174 -0.000 -0.000 -0.000 -0.000 -0.000 0.346 -0.000 0.055 0.109 -0.000 -0.000 0.346 0.109 -0.055 -0.000 0.055 0.109 0.271 0.000 -0.000 0.109 -0.055 0.000 0.271 atomic mag. moment = 3.548070 atom 9 Tr[ns(na)] (up, down, total) = 4.95674 1.40873 6.36547 spin 1 eigenvalues: 0.991 0.991 0.992 0.992 0.992 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.017 0.600 0.000 0.001 0.382 0.600 0.017 0.000 0.382 0.001 0.112 0.271 0.000 0.124 0.493 0.271 0.112 0.000 0.493 0.124 occupations: 0.992 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 0.000 -0.000 -0.000 -0.000 0.991 0.000 -0.000 -0.000 0.000 0.000 0.991 spin 2 eigenvalues: 0.174 0.181 0.181 0.436 0.436 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.342 0.010 0.648 0.000 0.000 0.010 0.342 0.000 0.648 0.000 0.055 0.593 0.065 0.287 0.000 0.593 0.055 0.287 0.065 occupations: 0.174 -0.000 -0.000 -0.000 -0.000 -0.000 0.346 -0.000 -0.055 0.109 -0.000 -0.000 0.346 0.109 0.055 -0.000 -0.055 0.109 0.271 0.000 -0.000 0.109 0.055 0.000 0.271 atomic mag. moment = 3.548013 atom 10 Tr[ns(na)] (up, down, total) = 4.95674 1.40864 6.36538 spin 1 eigenvalues: 0.991 0.991 0.992 0.992 0.992 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.017 0.600 0.000 0.001 0.382 0.600 0.017 0.000 0.382 0.001 0.112 0.270 0.000 0.124 0.493 0.270 0.112 0.000 0.493 0.124 occupations: 0.992 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 0.000 -0.000 -0.000 -0.000 0.991 0.000 -0.000 -0.000 0.000 0.000 0.991 spin 2 eigenvalues: 0.174 0.181 0.181 0.436 0.436 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.342 0.011 0.648 0.000 0.000 0.011 0.342 0.000 0.648 0.000 0.055 0.593 0.067 0.285 0.000 0.593 0.055 0.285 0.067 occupations: 0.174 -0.000 -0.000 -0.000 -0.000 -0.000 0.346 -0.000 -0.055 0.109 -0.000 -0.000 0.346 0.109 0.055 -0.000 -0.055 0.109 0.271 0.000 -0.000 0.109 0.055 0.000 0.271 atomic mag. moment = 3.548100 atom 11 Tr[ns(na)] (up, down, total) = 4.95674 1.40867 6.36541 spin 1 eigenvalues: 0.991 0.991 0.992 0.992 0.992 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.226 0.391 0.000 0.172 0.211 0.391 0.226 0.000 0.211 0.172 0.022 0.361 0.000 0.064 0.554 0.361 0.022 0.000 0.554 0.064 occupations: 0.992 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 0.000 -0.000 -0.000 -0.000 0.991 -0.000 -0.000 -0.000 0.000 -0.000 0.991 0.000 -0.000 -0.000 -0.000 0.000 0.991 spin 2 eigenvalues: 0.174 0.181 0.181 0.436 0.436 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.120 0.232 0.031 0.617 0.000 0.232 0.120 0.617 0.031 0.000 0.137 0.511 0.210 0.142 0.000 0.511 0.137 0.142 0.210 occupations: 0.174 -0.000 -0.000 -0.000 -0.000 -0.000 0.346 -0.000 0.055 0.109 -0.000 -0.000 0.346 0.109 -0.055 -0.000 0.055 0.109 0.271 0.000 -0.000 0.109 -0.055 0.000 0.271 atomic mag. moment = 3.548070 atom 12 Tr[ns(na)] (up, down, total) = 4.95674 1.40874 6.36547 spin 1 eigenvalues: 0.991 0.991 0.992 0.992 0.992 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.225 0.392 0.000 0.172 0.211 0.392 0.225 0.000 0.211 0.172 0.022 0.361 0.000 0.064 0.553 0.361 0.022 0.000 0.553 0.064 occupations: 0.992 -0.000 -0.000 -0.000 -0.000 -0.000 0.991 -0.000 0.000 -0.000 -0.000 -0.000 0.991 -0.000 -0.000 -0.000 0.000 -0.000 0.991 0.000 -0.000 -0.000 -0.000 0.000 0.991 spin 2 eigenvalues: 0.174 0.181 0.181 0.436 0.436 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 0.120 0.233 0.030 0.617 0.000 0.233 0.120 0.617 0.030 0.000 0.138 0.510 0.210 0.142 0.000 0.510 0.138 0.142 0.210 occupations: 0.174 -0.000 -0.000 -0.000 -0.000 -0.000 0.346 -0.000 0.055 0.109 -0.000 -0.000 0.346 0.109 -0.055 -0.000 0.055 0.109 0.271 0.000 -0.000 0.109 -0.055 0.000 0.271 atomic mag. moment = 3.548000 N of occupied +U levels = 38.192572 --- exit write_ns --- ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 20351 PWs) bands (ev): -12.1334 -12.1334 -12.1032 -12.1032 -12.1032 -12.1032 -12.0899 -12.0749 -12.0749 -12.0728 -12.0728 -12.0665 -12.0665 -12.0665 -12.0665 -12.0405 -12.0404 -12.0264 -12.0201 -12.0201 -12.0201 -12.0201 -12.0109 -12.0109 -12.0034 -12.0034 -12.0034 -12.0034 -11.9823 -11.9823 -8.5080 -8.1438 -8.1438 -7.3176 -7.3175 -7.1466 -7.1466 -7.0484 -7.0484 -7.0484 -7.0484 -6.8254 -6.7870 -6.7870 -6.7870 -6.7870 -6.6222 -6.6222 0.0955 0.0955 0.1118 0.8860 0.8860 1.6621 2.2775 2.2775 2.4626 2.4626 2.5994 2.5994 2.5994 2.5994 2.9830 2.9830 2.9831 2.9831 3.1035 3.3781 3.3781 3.3781 3.3781 3.5276 3.5276 3.5362 3.5546 3.5546 3.7548 3.7548 3.9267 3.9904 3.9904 3.9904 3.9904 4.7581 4.7581 4.8712 4.8712 5.4497 5.4497 5.6273 6.0040 6.0040 6.3904 6.3904 6.3905 6.3905 6.9134 6.9134 6.9664 7.1276 7.1276 7.1277 7.1277 7.3571 7.3571 7.9670 7.9670 7.9671 7.9671 8.1277 8.1277 8.5330 8.5330 8.6649 8.6900 8.6900 8.7890 8.7890 8.7891 8.7891 9.1716 9.2337 9.2337 9.3725 9.3725 9.3725 9.3725 9.4739 9.5930 9.5930 9.7160 9.7160 10.4048 10.4048 10.4049 10.4049 11.0752 11.0752 13.9678 13.9679 14.0330 14.0331 15.3287 15.3287 15.3288 15.3288 15.4120 15.4120 k = 0.0000 0.0000-0.2015 ( 20394 PWs) bands (ev): -12.1251 -12.1251 -12.1248 -12.1248 -12.0864 -12.0861 -12.0782 -12.0782 -12.0782 -12.0782 -12.0701 -12.0701 -12.0698 -12.0698 -12.0576 -12.0576 -12.0298 -12.0296 -12.0175 -12.0175 -12.0174 -12.0174 -12.0139 -12.0139 -12.0136 -12.0136 -11.9887 -11.9887 -11.9885 -11.9885 -8.4127 -8.4122 -7.7517 -7.7516 -7.1226 -7.1226 -7.1221 -7.1221 -6.9641 -6.9637 -6.9288 -6.9288 -6.9287 -6.9287 -6.6689 -6.6689 -6.6684 -6.6684 0.0663 0.0665 0.3754 0.3754 1.4258 1.4262 2.3571 2.3571 2.3575 2.3575 2.6101 2.6101 2.6105 2.6105 2.9599 2.9599 2.9599 2.9599 3.2856 3.2861 3.4861 3.4864 3.4963 3.4963 3.4964 3.4964 3.6200 3.6200 3.6575 3.6575 3.6577 3.6577 4.1573 4.1578 4.4960 4.4960 4.4960 4.4960 5.4813 5.4813 5.8533 5.8533 5.8535 5.8535 5.8927 5.8932 6.8488 6.8488 6.8488 6.8488 6.9959 6.9959 6.9962 6.9962 7.0487 7.0491 7.8171 7.8171 8.2482 8.2482 8.2482 8.2482 8.2999 8.2999 8.2999 8.2999 8.4286 8.4288 8.8890 8.8890 8.8892 8.8892 9.1828 9.1828 9.1831 9.1831 9.2881 9.2885 9.5572 9.5575 9.8405 9.8406 9.8554 9.8554 9.8555 9.8555 10.8815 10.8815 10.8819 10.8819 13.4026 13.4026 15.1233 15.1237 15.1935 15.1938 15.3534 15.3534 15.3536 15.3537 k = 0.0000 0.3849 0.0000 ( 20389 PWs) bands (ev): -12.1305 -12.1191 -12.1075 -12.1011 -12.0897 -12.0891 -12.0877 -12.0799 -12.0687 -12.0640 -12.0625 -12.0614 -12.0583 -12.0481 -12.0471 -12.0420 -12.0379 -12.0348 -12.0324 -12.0288 -12.0236 -12.0227 -12.0227 -12.0168 -12.0141 -12.0102 -12.0078 -12.0028 -11.9941 -11.9872 -8.1913 -8.0148 -7.9017 -7.5627 -7.3665 -7.3218 -7.0843 -7.0734 -7.0645 -7.0374 -6.9870 -6.9817 -6.8954 -6.8941 -6.8454 -6.8011 -6.7839 -6.7413 -0.2090 -0.0250 0.1467 0.4108 0.7643 0.9025 2.4653 2.4713 2.5315 2.6632 2.7538 2.8342 2.8718 2.9197 3.0144 3.0660 3.1038 3.1197 3.2470 3.2973 3.3078 3.3334 3.3513 3.3898 3.5405 3.6056 3.6755 3.7032 3.7203 3.7301 3.8070 3.8226 3.9320 4.0842 4.3893 4.5970 4.7821 5.1493 5.7646 5.7694 6.0117 6.0466 6.3107 6.3942 6.4063 6.5114 6.6566 6.6592 6.7143 6.8319 7.0284 7.0955 7.2830 7.3854 7.5976 7.6134 7.6718 7.7970 7.7983 7.9004 8.0442 8.1206 8.1558 8.4809 8.5219 8.5387 8.5418 8.5786 8.5913 8.6428 8.6796 8.6812 8.7239 8.8993 8.9225 8.9517 8.9934 9.3982 9.5014 9.5292 9.5764 9.7793 9.8225 9.9947 10.0543 10.1105 10.2086 10.3868 10.7485 10.9827 13.2607 13.9120 13.9981 14.0922 14.3314 14.3724 14.5290 14.6066 14.9943 15.3159 k = 0.0000 0.3849-0.2015 ( 20392 PWs) bands (ev): -12.1324 -12.1141 -12.1093 -12.0975 -12.0968 -12.0880 -12.0840 -12.0818 -12.0706 -12.0686 -12.0639 -12.0600 -12.0513 -12.0487 -12.0480 -12.0407 -12.0361 -12.0352 -12.0315 -12.0295 -12.0285 -12.0244 -12.0191 -12.0165 -12.0114 -12.0096 -12.0086 -12.0019 -11.9999 -11.9846 -8.1602 -8.1010 -7.7890 -7.6313 -7.4136 -7.2629 -7.0941 -7.0547 -7.0505 -7.0309 -7.0000 -6.9907 -6.9421 -6.8603 -6.8258 -6.7998 -6.7924 -6.7489 -0.1778 0.0190 0.0471 0.4184 0.7393 0.9405 2.4432 2.6087 2.6119 2.6130 2.6507 2.7001 2.9316 2.9955 3.0165 3.0781 3.1227 3.1824 3.2022 3.2218 3.2984 3.3147 3.3496 3.4572 3.5009 3.5378 3.6643 3.6988 3.7283 3.7409 3.7435 3.8719 3.9425 4.2201 4.2601 4.6541 4.8696 5.0691 5.6821 5.6968 5.9374 6.1698 6.3706 6.4105 6.4642 6.6069 6.6098 6.6181 6.6356 6.9167 6.9315 7.1863 7.4415 7.4512 7.5528 7.6396 7.6596 7.6974 7.7386 7.9487 7.9572 8.0026 8.2696 8.3130 8.3909 8.4088 8.5262 8.5793 8.5841 8.6450 8.6689 8.7770 8.8059 8.8499 9.0112 9.1546 9.2723 9.3320 9.3934 9.5358 9.6193 9.6834 9.7609 9.9154 10.0443 10.1039 10.2851 10.4922 10.6043 11.0399 13.4345 13.7062 13.9195 14.0540 14.1702 14.4161 14.7630 14.8064 15.0957 15.1226 k = 0.3333 0.5774 0.0000 ( 20409 PWs) bands (ev): -12.1103 -12.1103 -12.1103 -12.1010 -12.1010 -12.1010 -12.0743 -12.0743 -12.0743 -12.0539 -12.0538 -12.0538 -12.0482 -12.0482 -12.0482 -12.0347 -12.0347 -12.0347 -12.0293 -12.0293 -12.0293 -12.0272 -12.0272 -12.0272 -12.0087 -12.0086 -12.0086 -12.0060 -12.0060 -12.0060 -7.7222 -7.7222 -7.7221 -7.7159 -7.7159 -7.7159 -7.0678 -7.0678 -7.0678 -7.0088 -7.0088 -7.0088 -6.8920 -6.8919 -6.8919 -6.8483 -6.8482 -6.8482 0.1139 0.1139 0.1139 0.2750 0.2750 0.2750 2.6511 2.6511 2.6511 2.7910 2.7910 2.7910 2.9517 2.9517 2.9517 3.2744 3.2744 3.2744 3.3789 3.3789 3.3789 3.3869 3.3869 3.3869 3.5581 3.5581 3.5581 3.6778 3.6778 3.6778 3.7897 3.7897 3.7897 4.1782 4.1783 4.1783 5.5349 5.5349 5.5349 6.4457 6.4457 6.4457 6.5275 6.5275 6.5275 6.6431 6.6431 6.6432 6.9364 6.9365 6.9365 7.1055 7.1055 7.1055 7.4798 7.4798 7.4798 7.6458 7.6458 7.6458 7.9456 7.9456 7.9456 8.4150 8.4150 8.4150 8.6710 8.6710 8.6710 8.8659 8.8659 8.8660 8.9223 8.9223 8.9223 9.0960 9.0960 9.0960 9.6788 9.6788 9.6788 9.7757 9.7757 9.7758 10.0839 10.0839 10.0839 10.4644 10.4644 10.4644 13.5091 13.5092 13.5092 13.9084 13.9084 13.9084 14.7744 14.7745 14.7747 14.9262 k = 0.3333 0.5774-0.2015 ( 20358 PWs) bands (ev): -12.1065 -12.1064 -12.1063 -12.1062 -12.1061 -12.1060 -12.0658 -12.0658 -12.0658 -12.0656 -12.0656 -12.0656 -12.0396 -12.0396 -12.0395 -12.0394 -12.0394 -12.0393 -12.0282 -12.0282 -12.0281 -12.0280 -12.0279 -12.0279 -12.0074 -12.0073 -12.0073 -12.0071 -12.0071 -12.0070 -7.7195 -7.7194 -7.7193 -7.7188 -7.7188 -7.7186 -7.0423 -7.0423 -7.0421 -7.0419 -7.0418 -7.0417 -6.8666 -6.8666 -6.8665 -6.8662 -6.8661 -6.8661 0.1909 0.1909 0.1912 0.1912 0.1915 0.1916 2.7199 2.7201 2.7201 2.7204 2.7206 2.7207 3.1034 3.1034 3.1034 3.1037 3.1037 3.1038 3.3824 3.3825 3.3826 3.3827 3.3828 3.3828 3.6168 3.6168 3.6169 3.6170 3.6171 3.6172 3.9744 3.9744 3.9745 3.9745 3.9745 3.9746 5.8985 5.8986 5.8986 5.8988 5.8988 5.8989 6.6992 6.6992 6.6993 6.6994 6.6995 6.6995 7.0378 7.0378 7.0379 7.0380 7.0380 7.0381 7.4850 7.4850 7.4850 7.4851 7.4852 7.4852 8.2796 8.2796 8.2796 8.2798 8.2798 8.2798 8.7227 8.7227 8.7227 8.7229 8.7229 8.7230 8.9959 8.9959 8.9960 8.9961 8.9962 8.9962 9.7136 9.7137 9.7139 9.7140 9.7142 9.7142 10.3099 10.3100 10.3101 10.3103 10.3104 10.3104 13.6610 13.6611 13.6611 13.6613 13.6614 13.6614 14.9436 14.9437 14.9438 14.9439 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 20351 PWs) bands (ev): -12.1133 -12.1133 -12.0841 -12.0841 -12.0841 -12.0841 -12.0794 -12.0630 -12.0630 -12.0583 -12.0583 -12.0500 -12.0500 -12.0500 -12.0500 -12.0321 -12.0321 -12.0169 -12.0123 -12.0123 -12.0123 -12.0123 -12.0028 -12.0028 -11.9954 -11.9954 -11.9954 -11.9954 -11.9752 -11.9752 -8.1510 -7.7621 -7.7621 -6.8775 -6.8775 -6.3760 -6.3033 -6.3033 -6.2676 -6.2676 -6.2676 -6.2676 -6.1462 -6.1462 -6.1461 -6.1461 -6.0606 -6.0606 0.4351 0.5218 0.5218 1.1147 1.1147 1.7813 4.5760 4.9674 4.9674 5.2119 5.2120 5.4894 5.4894 5.4894 5.4894 5.7513 5.8637 5.8637 5.9547 6.0343 6.0343 6.0343 6.0343 6.1717 6.1717 6.6007 6.6007 6.8182 6.8182 6.8183 6.8183 7.0743 7.0743 7.8204 7.8204 7.8205 7.8205 8.3331 8.3331 8.5439 8.5439 8.5529 8.5529 8.5529 8.5529 8.9341 8.9341 8.9648 9.1192 9.1192 9.1192 9.1192 9.3912 9.5054 9.5054 9.6444 9.6445 9.7222 9.7692 9.7693 11.7355 11.7355 11.7598 11.7598 11.9658 11.9658 11.9658 11.9658 11.9821 12.1779 12.1780 12.2259 12.2260 12.3235 12.3235 12.3236 12.3236 12.4551 12.4551 12.4556 12.5502 12.5502 12.5503 12.5503 13.6688 13.6688 13.6689 13.6689 14.1534 14.1535 14.3100 14.3100 14.3738 14.3739 15.4913 15.4913 15.4914 15.4914 15.5586 15.5586 k = 0.0000 0.0000-0.2015 ( 20394 PWs) bands (ev): -12.1053 -12.1053 -12.1050 -12.1050 -12.0751 -12.0748 -12.0600 -12.0600 -12.0600 -12.0600 -12.0551 -12.0551 -12.0549 -12.0549 -12.0472 -12.0472 -12.0212 -12.0209 -12.0098 -12.0098 -12.0098 -12.0098 -12.0058 -12.0058 -12.0055 -12.0055 -11.9812 -11.9812 -11.9809 -11.9809 -8.0505 -8.0500 -7.3381 -7.3381 -6.5150 -6.5146 -6.2956 -6.2956 -6.2952 -6.2952 -6.2152 -6.2152 -6.2151 -6.2151 -6.0854 -6.0854 -6.0849 -6.0849 0.4454 0.4456 0.7377 0.7377 1.5571 1.5574 4.7453 4.7458 5.1097 5.1097 5.1101 5.1101 5.8117 5.8117 5.9028 5.9028 5.9029 5.9029 5.9327 5.9327 5.9332 5.9332 5.9746 5.9750 6.2810 6.2816 6.6550 6.6550 6.6555 6.6555 7.1697 7.1697 7.1698 7.1698 7.8712 7.8712 8.4429 8.4429 8.4432 8.4432 8.6570 8.6570 8.6574 8.6574 8.7265 8.7269 8.7635 8.7635 8.7636 8.7636 9.4022 9.4022 9.4026 9.4026 9.4626 9.4631 9.7530 9.7534 9.7806 9.7807 11.7519 11.7519 11.7521 11.7521 12.0421 12.0426 12.0598 12.0598 12.0600 12.0600 12.1800 12.1800 12.1800 12.1800 12.1858 12.1858 12.3846 12.3848 12.4223 12.4223 12.4225 12.4225 13.1020 13.1020 13.1021 13.1021 13.7210 13.7210 14.1275 14.1275 14.1280 14.1280 15.3585 15.3588 15.3910 15.3913 15.5029 15.5029 15.5030 15.5030 k = 0.0000 0.3849 0.0000 ( 20389 PWs) bands (ev): -12.1069 -12.0992 -12.0864 -12.0830 -12.0717 -12.0707 -12.0703 -12.0644 -12.0544 -12.0503 -12.0500 -12.0481 -12.0448 -12.0384 -12.0369 -12.0306 -12.0279 -12.0253 -12.0233 -12.0196 -12.0142 -12.0140 -12.0139 -12.0088 -12.0045 -12.0023 -11.9991 -11.9946 -11.9858 -11.9798 -7.7971 -7.4993 -7.4540 -7.0349 -6.7749 -6.7679 -6.5466 -6.4795 -6.4612 -6.3784 -6.3367 -6.2609 -6.2027 -6.1864 -6.1838 -6.1209 -6.0777 -6.0530 0.4399 0.4676 0.6160 0.8124 0.9649 1.1851 4.9821 5.0998 5.2973 5.3919 5.4139 5.6144 5.7877 5.8082 5.9153 5.9952 6.0176 6.0345 6.0357 6.3062 6.3795 6.3962 6.4246 6.5723 6.7021 6.7082 6.8903 6.8994 6.9873 7.2522 7.2674 7.4085 7.4229 7.5624 7.6217 7.6668 7.6999 7.9670 8.1964 8.2273 8.3087 8.3222 8.3744 8.3866 8.5616 8.5871 8.6722 8.7343 8.8050 8.8314 8.8665 8.9233 8.9697 9.2202 9.2588 9.3286 9.6297 9.7078 9.8797 9.8869 11.7768 11.8386 11.8582 11.8666 11.8781 11.9913 12.0081 12.0787 12.1844 12.2518 12.2775 12.2825 12.3027 12.3095 12.3499 12.4078 12.4213 12.4467 12.5269 12.5302 12.5564 12.6942 12.7339 12.8043 12.8474 13.2609 13.4891 13.5361 13.6694 13.8878 14.1178 14.1693 14.3429 14.3559 14.5524 14.6681 14.8125 14.8790 15.1911 15.4513 k = 0.0000 0.3849-0.2015 ( 20392 PWs) bands (ev): -12.1099 -12.0916 -12.0895 -12.0798 -12.0770 -12.0709 -12.0680 -12.0665 -12.0548 -12.0548 -12.0512 -12.0484 -12.0399 -12.0366 -12.0345 -12.0297 -12.0280 -12.0263 -12.0224 -12.0206 -12.0191 -12.0158 -12.0095 -12.0070 -12.0036 -12.0006 -12.0003 -11.9938 -11.9919 -11.9772 -7.7206 -7.7028 -7.2232 -7.1081 -6.9103 -6.6547 -6.6019 -6.4686 -6.4355 -6.3425 -6.2861 -6.2731 -6.2619 -6.2167 -6.1767 -6.0921 -6.0787 -6.0626 0.4192 0.5286 0.5783 0.7660 1.0546 1.1388 4.9674 5.0631 5.3817 5.4731 5.5674 5.5992 5.6348 5.7109 5.8261 5.8833 5.9922 6.0478 6.1893 6.2318 6.4304 6.4543 6.4936 6.6355 6.6565 6.6727 6.7784 6.8275 6.9955 7.2602 7.3441 7.4430 7.5126 7.5621 7.7211 7.7639 7.8762 7.9025 7.9679 8.0061 8.2596 8.2777 8.3843 8.4102 8.4853 8.7081 8.7171 8.7666 8.7720 8.8302 8.8950 8.9091 9.1064 9.1309 9.2035 9.3968 9.5273 9.8212 9.8561 9.8865 11.7100 11.7850 11.8333 11.8877 11.9073 12.0111 12.1043 12.1506 12.1599 12.2185 12.2366 12.2371 12.3168 12.3230 12.3353 12.3375 12.4079 12.4722 12.4942 12.6455 12.6645 12.6968 12.7217 12.7488 12.9980 13.0307 13.4103 13.7239 13.7402 13.9414 13.9545 14.1347 14.2736 14.2830 14.4946 14.6677 14.9860 15.0322 15.2718 15.3335 k = 0.3333 0.5774 0.0000 ( 20409 PWs) bands (ev): -12.0883 -12.0883 -12.0883 -12.0801 -12.0801 -12.0801 -12.0597 -12.0597 -12.0597 -12.0430 -12.0430 -12.0430 -12.0374 -12.0374 -12.0374 -12.0259 -12.0259 -12.0259 -12.0194 -12.0194 -12.0194 -12.0176 -12.0176 -12.0176 -11.9989 -11.9989 -11.9989 -11.9972 -11.9972 -11.9972 -7.2240 -7.2240 -7.2239 -7.1444 -7.1444 -7.1444 -6.5865 -6.5865 -6.5865 -6.3603 -6.3603 -6.3603 -6.2190 -6.2190 -6.2190 -6.0777 -6.0777 -6.0777 0.6629 0.6629 0.6629 0.6942 0.6942 0.6942 5.3714 5.3714 5.3714 5.4971 5.4971 5.4971 5.9318 5.9319 5.9319 6.0326 6.0326 6.0326 6.5635 6.5635 6.5636 6.7457 6.7458 6.7458 6.8427 6.8427 6.8427 7.0560 7.0560 7.0560 7.2135 7.2135 7.2135 7.6743 7.6743 7.6744 7.9347 7.9347 7.9347 8.1984 8.1984 8.1984 8.2452 8.2452 8.2453 8.7348 8.7348 8.7349 8.8692 8.8692 8.8692 9.0271 9.0271 9.0271 9.4115 9.4116 9.4116 9.4474 9.4474 9.4474 11.8005 11.8005 11.8005 11.9709 11.9710 11.9710 12.1992 12.1992 12.1992 12.2909 12.2909 12.2909 12.3305 12.3305 12.3305 12.4906 12.4906 12.4906 12.5505 12.5506 12.5506 12.7042 12.7042 12.7043 13.2113 13.2114 13.2114 13.6441 13.6441 13.6442 13.9941 13.9941 13.9941 14.1264 14.1264 14.1264 14.9787 14.9787 14.9788 15.1274 k = 0.3333 0.5774-0.2015 ( 20358 PWs) bands (ev): -12.0850 -12.0849 -12.0849 -12.0847 -12.0847 -12.0846 -12.0526 -12.0526 -12.0525 -12.0524 -12.0524 -12.0524 -12.0303 -12.0302 -12.0302 -12.0301 -12.0300 -12.0300 -12.0184 -12.0183 -12.0182 -12.0181 -12.0181 -12.0180 -11.9983 -11.9982 -11.9982 -11.9980 -11.9980 -11.9979 -7.1882 -7.1880 -7.1880 -7.1876 -7.1875 -7.1874 -6.4907 -6.4907 -6.4906 -6.4904 -6.4903 -6.4902 -6.1279 -6.1278 -6.1278 -6.1275 -6.1274 -6.1274 0.6782 0.6783 0.6785 0.6785 0.6788 0.6788 5.4268 5.4269 5.4270 5.4273 5.4274 5.4275 6.0052 6.0052 6.0053 6.0055 6.0055 6.0056 6.6009 6.6010 6.6010 6.6013 6.6013 6.6014 6.9216 6.9217 6.9217 6.9220 6.9221 6.9222 7.5119 7.5120 7.5121 7.5123 7.5124 7.5124 7.9900 7.9900 7.9901 7.9902 7.9902 7.9903 8.5642 8.5643 8.5644 8.5646 8.5646 8.5647 8.9397 8.9397 8.9399 8.9400 8.9401 8.9402 9.4340 9.4340 9.4343 9.4344 9.4346 9.4346 11.8732 11.8733 11.8733 11.8736 11.8737 11.8737 12.2691 12.2691 12.2692 12.2693 12.2693 12.2693 12.4191 12.4191 12.4192 12.4193 12.4193 12.4193 12.5821 12.5821 12.5822 12.5823 12.5823 12.5823 13.4554 13.4555 13.4555 13.4557 13.4557 13.4558 14.0169 14.0169 14.0169 14.0171 14.0172 14.0172 15.1394 15.1395 15.1395 15.1397 the Fermi energy is 11.2365 ev ! total energy = -1755.54508494 Ry Harris-Foulkes estimate = -1755.54509115 Ry estimated scf accuracy < 0.00000776 Ry The total energy is the sum of the following terms: one-electron contribution = -314.94792658 Ry hartree contribution = 346.74099906 Ry xc contribution = -382.78331293 Ry ewald contribution = -1405.41746201 Ry Hubbard energy = 0.86001252 Ry smearing contrib. (-TS) = 0.00260499 Ry total magnetization = 30.00 Bohr mag/cell absolute magnetization = 30.05 Bohr mag/cell convergence has been achieved in 16 iterations negative rho (up, down): 1.036E-04 0.000E+00 Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00507854 atom 2 type 1 force = 0.00000000 0.00000000 -0.00512612 atom 3 type 1 force = 0.00000000 -0.00000000 -0.00515907 atom 4 type 1 force = 0.00000000 0.00000000 -0.00508356 atom 5 type 1 force = 0.00000000 -0.00000000 -0.00509846 atom 6 type 1 force = 0.00000000 0.00000000 -0.00513614 atom 7 type 2 force = 0.00000000 0.00000000 0.01721808 atom 8 type 2 force = 0.00000000 0.00000000 0.01716373 atom 9 type 2 force = 0.00000000 0.00000000 0.01721644 atom 10 type 2 force = 0.00000000 0.00000000 0.01709810 atom 11 type 2 force = 0.00000000 -0.00000000 0.01716460 atom 12 type 2 force = 0.00000000 0.00000000 0.01725257 atom 13 type 3 force = -0.01082875 0.00730746 -0.00403922 atom 14 type 3 force = -0.00091407 -0.01303170 -0.00403922 atom 15 type 3 force = 0.01174282 0.00572425 -0.00403922 atom 16 type 3 force = -0.01177583 0.00570691 -0.00399711 atom 17 type 3 force = 0.00094559 -0.01305162 -0.00399711 atom 18 type 3 force = 0.01083024 0.00734472 -0.00399711 atom 19 type 3 force = -0.01083086 0.00732440 -0.00401908 atom 20 type 3 force = -0.01082874 0.00731626 -0.00401435 atom 21 type 3 force = -0.00092769 -0.01304200 -0.00401908 atom 22 type 3 force = -0.00092170 -0.01303610 -0.00401435 atom 23 type 3 force = 0.01175855 0.00571760 -0.00401908 atom 24 type 3 force = 0.01175044 0.00571983 -0.00401435 atom 25 type 3 force = -0.01174300 0.00572608 -0.00403174 atom 26 type 3 force = -0.01174238 0.00572508 -0.00404237 atom 27 type 3 force = 0.00091257 -0.01303278 -0.00403174 atom 28 type 3 force = 0.00091313 -0.01303174 -0.00404237 atom 29 type 3 force = 0.01083043 0.00730670 -0.00403174 atom 30 type 3 force = 0.01082925 0.00730666 -0.00404237 Total force = 0.072770 Total SCF correction = 0.001178 entering subroutine stress ... negative rho (up, down): 1.036E-04 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 64.77 0.00042560 0.00000000 0.00000000 62.61 0.00 0.00 0.00000000 0.00042560 -0.00000000 0.00 62.61 -0.00 0.00000000 0.00000000 0.00046961 0.00 0.00 69.08 init_run : 140.57s CPU 175.93s WALL ( 1 calls) electrons : 3583.61s CPU 4502.75s WALL ( 1 calls) forces : 154.57s CPU 193.96s WALL ( 1 calls) stress : 540.38s CPU 681.60s WALL ( 1 calls) Called by init_run: wfcinit : 137.99s CPU 172.34s WALL ( 1 calls) potinit : 0.96s CPU 1.27s WALL ( 1 calls) Called by electrons: c_bands : 3208.73s CPU 4033.66s WALL ( 16 calls) sum_band : 354.26s CPU 443.34s WALL ( 16 calls) v_of_rho : 6.70s CPU 8.56s WALL ( 17 calls) newd : 8.21s CPU 10.24s WALL ( 17 calls) mix_rho : 6.21s CPU 7.71s WALL ( 16 calls) Called by c_bands: init_us_2 : 9.17s CPU 11.84s WALL ( 552 calls) cegterg : 3174.50s CPU 3990.05s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.21s WALL ( 192 calls) addusdens : 6.59s CPU 8.69s WALL ( 16 calls) Called by *egterg: h_psi : 1569.57s CPU 1970.97s WALL ( 597 calls) s_psi : 551.20s CPU 691.95s WALL ( 729 calls) g_psi : 1.48s CPU 1.82s WALL ( 393 calls) cdiaghg : 118.84s CPU 154.38s WALL ( 585 calls) Called by h_psi: h_psi:pot : 1466.47s CPU 1842.35s WALL ( 597 calls) h_psi:calbec : 458.92s CPU 580.34s WALL ( 597 calls) vloc_psi : 599.17s CPU 749.30s WALL ( 597 calls) add_vuspsi : 408.37s CPU 512.71s WALL ( 597 calls) vhpsi : 99.54s CPU 124.31s WALL ( 597 calls) General routines calbec : 1268.42s CPU 1597.03s WALL ( 14958 calls) fft : 8.90s CPU 11.45s WALL ( 465 calls) ffts : 2.65s CPU 3.05s WALL ( 313 calls) fftw : 705.90s CPU 882.40s WALL ( 159482 calls) Parallel routines fft_scatter : 578.22s CPU 726.91s WALL ( 160260 calls) Hubbard U routines new_ns : 19.91s CPU 25.06s WALL ( 16 calls) vhpsi : 99.54s CPU 124.31s WALL ( 597 calls) force_hub : 104.21s CPU 129.43s WALL ( 1 calls) stres_hub : 476.41s CPU 600.27s WALL ( 1 calls) PWSCF : 1h13m CPU 1h32m WALL This run was terminated on: 15:38:50 8Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=