Program PWSCF v.6.1 (svn rev. 13369) starts on 26Dec2017 at 1:18:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 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 R & G space division: proc/nbgrp/npool/nimage = 20 Reading input from input-Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sm.pbe-mt_fhi.UPF: wavefunction(s) 6p 5d renormalized file O.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized file Fe.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized file As.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized ------------------------------------- Parameters for Dispersion Correction: ------------------------------------- atom VdW radius C_6 Sm 3.313 4880.348 O 2.536 24.284 Fe 3.650 525.000 As 3.326 567.896 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: 3* 3 procs) Message from routine setup: no reason to have ecutrho>4*ecutwfc Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 176 70 20 17116 4322 654 Max 177 71 21 17127 4329 661 Sum 3521 1413 401 342361 86497 13121 bravais-lattice index = 0 lattice parameter (alat) = 7.4455 a.u. unit-cell volume = 895.6847 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 54.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 800.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.3000 number of iterations used = 8 local-TF mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) nstep = 20 celldm(1)= 7.445521 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.170051 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.460819 ) PseudoPot. # 1 for Sm read from file: /work/scratch/gkogkosi/SmOFeAs/pseudo/Sm.pbe-mt_fhi.UPF MD5 check sum: 31ea2c3ee2b46182f8462277a7a5b16e Pseudo is Norm-conserving, Zval = 8.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 557 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 PseudoPot. # 2 for O read from file: /work/scratch/gkogkosi/SmOFeAs/pseudo/O.pbe-mt_fhi.UPF MD5 check sum: 2ddb684ddb3c5d7407f47e9cdd68296a Pseudo is Norm-conserving, Zval = 6.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 473 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 PseudoPot. # 3 for Fe read from file: /work/scratch/gkogkosi/SmOFeAs/pseudo/Fe.pbe-mt_fhi.UPF MD5 check sum: 06048f53d8b58a2e4e2ec1670f520e61 Pseudo is Norm-conserving, Zval = 8.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 521 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 4 for As read from file: /work/scratch/gkogkosi/SmOFeAs/pseudo/As.pbe-mt_fhi.UPF MD5 check sum: 9c0f5dd9d369d21dd57660ed5a27ee1c Pseudo is Norm-conserving, Zval = 5.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 531 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Sm 8.00 150.36000 Sm( 1.00) O 6.00 15.99900 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) As 5.00 74.92160 As( 1.00) Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe 2 0.0000 0.0000 0.0000 0.0000 16 Sym. Ops., with inversion, found (12 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Sm tau( 1) = ( 0.2500000 0.2500000 0.3128874 ) 2 Sm tau( 2) = ( 0.7500000 0.7500000 1.8571633 ) 3 O tau( 3) = ( 0.7500000 0.2500000 0.0000000 ) 4 O tau( 4) = ( 0.2500000 0.7500000 0.0000000 ) 5 Fe tau( 5) = ( 0.7500000 0.2500000 1.0850254 ) 6 Fe tau( 6) = ( 0.2500000 0.7500000 1.0850254 ) 7 As tau( 7) = ( 0.2500000 0.2500000 1.4134715 ) 8 As tau( 8) = ( 0.7500000 0.7500000 0.7565793 ) number of k points= 112 Marzari-Vanderbilt smearing, width (Ry)= 0.0110 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 342361 G-vectors FFT dimensions: ( 72, 72, 150) Smooth grid: 86497 G-vectors FFT dimensions: ( 45, 45, 96) Estimated max dynamical RAM per process > 48.28MB Estimated total allocated dynamical RAM > 965.56MB Initial potential from superposition of free atoms starting charge 53.98479, renormalised to 54.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 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: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 6 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 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: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 N of occupied +U levels = 12.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 75.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 9.82408 eigenvalues: 0.975 0.980 0.980 0.988 0.989 eigenvectors: 0.000 0.000 0.000 0.000 1.000 0.000 0.339 0.661 0.000 0.000 0.000 0.661 0.339 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.989 -0.000 -0.000 0.000 0.000 -0.000 0.980 -0.000 0.000 0.000 -0.000 -0.000 0.980 0.000 0.000 0.000 0.000 0.000 0.975 -0.000 0.000 0.000 0.000 -0.000 0.988 atom 6 Tr[ns(na)] = 9.82408 eigenvalues: 0.975 0.980 0.980 0.988 0.989 eigenvectors: 0.000 0.000 0.000 0.000 1.000 0.000 0.273 0.727 0.000 0.000 0.000 0.727 0.273 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.989 -0.000 -0.000 0.000 0.000 -0.000 0.980 -0.000 0.000 0.000 -0.000 -0.000 0.980 0.000 0.000 0.000 0.000 0.000 0.975 -0.000 0.000 0.000 0.000 -0.000 0.988 N of occupied +U levels = 19.648168 --- exit write_ns --- negative rho (up, down): 1.993E-04 0.000E+00 total cpu time spent up to now is 19.0 secs total energy = -229.12686122 Ry Harris-Foulkes estimate = -234.70986892 Ry estimated scf accuracy < 47.68650718 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.644E-08 0.000E+00 total cpu time spent up to now is 27.1 secs total energy = -231.46388877 Ry Harris-Foulkes estimate = -232.05168968 Ry estimated scf accuracy < 7.79743255 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 33.0 secs total energy = -231.32821168 Ry Harris-Foulkes estimate = -231.62534044 Ry estimated scf accuracy < 2.86801128 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 1.3 negative rho (up, down): 5.795E-06 0.000E+00 total cpu time spent up to now is 39.1 secs total energy = -230.96321728 Ry Harris-Foulkes estimate = -231.68991209 Ry estimated scf accuracy < 5.55951557 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 45.0 secs total energy = -231.54581784 Ry Harris-Foulkes estimate = -231.73672395 Ry estimated scf accuracy < 3.06371371 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.31E-03, avg # of iterations = 1.0 negative rho (up, down): 6.970E-05 0.000E+00 total cpu time spent up to now is 50.9 secs total energy = -231.50836042 Ry Harris-Foulkes estimate = -231.59187732 Ry estimated scf accuracy < 1.38445629 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 1.0 negative rho (up, down): 5.648E-05 0.000E+00 total cpu time spent up to now is 56.7 secs total energy = -231.55918877 Ry Harris-Foulkes estimate = -231.55770746 Ry estimated scf accuracy < 0.03354376 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.21E-05, avg # of iterations = 20.3 negative rho (up, down): 6.954E-05 0.000E+00 total cpu time spent up to now is 93.1 secs total energy = -231.77464231 Ry Harris-Foulkes estimate = -231.76615481 Ry estimated scf accuracy < 3.20300294 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.21E-05, avg # of iterations = 4.7 negative rho (up, down): 5.636E-05 0.000E+00 total cpu time spent up to now is 102.6 secs total energy = -231.78532188 Ry Harris-Foulkes estimate = -231.77850927 Ry estimated scf accuracy < 4.31449303 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.0 negative rho (up, down): 2.201E-05 0.000E+00 total cpu time spent up to now is 108.5 secs total energy = -231.78085386 Ry Harris-Foulkes estimate = -231.78583144 Ry estimated scf accuracy < 4.87453056 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.1 negative rho (up, down): 3.129E-06 0.000E+00 total cpu time spent up to now is 114.5 secs total energy = -231.80656159 Ry Harris-Foulkes estimate = -231.78820649 Ry estimated scf accuracy < 7.41984090 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.5 negative rho (up, down): 1.236E-06 0.000E+00 total cpu time spent up to now is 120.9 secs total energy = -231.81991906 Ry Harris-Foulkes estimate = -231.80810920 Ry estimated scf accuracy < 8.38427990 Ry iteration # 13 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.7 total cpu time spent up to now is 127.4 secs total energy = -231.78654663 Ry Harris-Foulkes estimate = -231.82154433 Ry estimated scf accuracy < 10.17838247 Ry iteration # 14 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.0 negative rho (up, down): 2.146E-05 0.000E+00 total cpu time spent up to now is 133.3 secs total energy = -231.78187635 Ry Harris-Foulkes estimate = -231.78933223 Ry estimated scf accuracy < 7.30815699 Ry iteration # 15 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.0 negative rho (up, down): 4.260E-05 0.000E+00 total cpu time spent up to now is 139.2 secs total energy = -231.80678368 Ry Harris-Foulkes estimate = -231.79060776 Ry estimated scf accuracy < 4.00815181 Ry iteration # 16 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 2.1 total cpu time spent up to now is 146.2 secs total energy = -231.56740632 Ry Harris-Foulkes estimate = -231.81856762 Ry estimated scf accuracy < 3.85978034 Ry iteration # 17 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 7.6 total cpu time spent up to now is 163.2 secs total energy = -231.67694326 Ry Harris-Foulkes estimate = -231.66621946 Ry estimated scf accuracy < 0.06455371 Ry iteration # 18 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.21E-05, avg # of iterations = 13.8 total cpu time spent up to now is 185.9 secs total energy = -231.90244890 Ry Harris-Foulkes estimate = -231.87905174 Ry estimated scf accuracy < 0.21523913 Ry iteration # 19 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.7 total cpu time spent up to now is 192.3 secs total energy = -231.80426117 Ry Harris-Foulkes estimate = -231.92573447 Ry estimated scf accuracy < 0.25886981 Ry iteration # 20 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.1 total cpu time spent up to now is 199.0 secs total energy = -231.96991181 Ry Harris-Foulkes estimate = -231.81136655 Ry estimated scf accuracy < 0.20803816 Ry iteration # 21 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.21E-05, avg # of iterations = 7.1 total cpu time spent up to now is 210.0 secs total energy = -232.09531619 Ry Harris-Foulkes estimate = -231.97428919 Ry estimated scf accuracy < 0.27626484 Ry iteration # 22 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.21E-05, avg # of iterations = 8.2 negative rho (up, down): 1.798E-08 0.000E+00 total cpu time spent up to now is 226.7 secs total energy = -232.06868205 Ry Harris-Foulkes estimate = -232.12700020 Ry estimated scf accuracy < 0.80432715 Ry iteration # 23 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 2.2 negative rho (up, down): 1.150E-05 0.000E+00 total cpu time spent up to now is 233.9 secs total energy = -232.06213358 Ry Harris-Foulkes estimate = -232.12912100 Ry estimated scf accuracy < 0.33894455 Ry iteration # 24 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 2.6 negative rho (up, down): 6.981E-07 0.000E+00 total cpu time spent up to now is 241.9 secs total energy = -232.12465848 Ry Harris-Foulkes estimate = -232.09745150 Ry estimated scf accuracy < 0.31305415 Ry iteration # 25 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 2.2 negative rho (up, down): 5.213E-07 0.000E+00 total cpu time spent up to now is 249.1 secs total energy = -232.15284574 Ry Harris-Foulkes estimate = -232.14561372 Ry estimated scf accuracy < 0.01983247 Ry iteration # 26 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 4.4 negative rho (up, down): 7.483E-07 0.000E+00 total cpu time spent up to now is 259.0 secs total energy = -232.12123699 Ry Harris-Foulkes estimate = -232.16060982 Ry estimated scf accuracy < 0.10412763 Ry iteration # 27 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 2.3 negative rho (up, down): 5.271E-07 0.000E+00 total cpu time spent up to now is 274.5 secs total energy = -232.14312802 Ry Harris-Foulkes estimate = -232.14200435 Ry estimated scf accuracy < 0.04481433 Ry iteration # 28 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 1.0 negative rho (up, down): 5.213E-07 0.000E+00 total cpu time spent up to now is 287.7 secs total energy = -232.14648138 Ry Harris-Foulkes estimate = -232.14551575 Ry estimated scf accuracy < 0.15351371 Ry iteration # 29 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 1.0 negative rho (up, down): 6.691E-07 0.000E+00 total cpu time spent up to now is 300.7 secs total energy = -232.14286450 Ry Harris-Foulkes estimate = -232.14677705 Ry estimated scf accuracy < 0.18844141 Ry iteration # 30 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 1.0 negative rho (up, down): 6.313E-07 0.000E+00 total cpu time spent up to now is 314.0 secs total energy = -232.14109100 Ry Harris-Foulkes estimate = -232.14669690 Ry estimated scf accuracy < 0.14024304 Ry iteration # 31 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 1.0 negative rho (up, down): 6.958E-07 0.000E+00 total cpu time spent up to now is 327.3 secs total energy = -232.14168315 Ry Harris-Foulkes estimate = -232.14396137 Ry estimated scf accuracy < 0.00956005 Ry iteration # 32 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 3.547E-08 0.000E+00 total cpu time spent up to now is 340.2 secs total energy = -232.14638477 Ry Harris-Foulkes estimate = -232.14242402 Ry estimated scf accuracy < 0.01361955 Ry iteration # 33 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 7.1 negative rho (up, down): 1.439E-06 0.000E+00 total cpu time spent up to now is 360.2 secs total energy = -232.19719196 Ry Harris-Foulkes estimate = -232.18879263 Ry estimated scf accuracy < 0.06889734 Ry iteration # 34 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 2.699E-06 0.000E+00 total cpu time spent up to now is 366.1 secs total energy = -232.18611952 Ry Harris-Foulkes estimate = -232.19757067 Ry estimated scf accuracy < 0.05971009 Ry iteration # 35 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 372.1 secs total energy = -232.17150829 Ry Harris-Foulkes estimate = -232.18640144 Ry estimated scf accuracy < 0.06323110 Ry iteration # 36 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 378.1 secs total energy = -232.17704695 Ry Harris-Foulkes estimate = -232.17274153 Ry estimated scf accuracy < 0.10873333 Ry iteration # 37 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 384.1 secs total energy = -232.17800815 Ry Harris-Foulkes estimate = -232.17716807 Ry estimated scf accuracy < 0.09979113 Ry iteration # 38 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 390.1 secs total energy = -232.17005790 Ry Harris-Foulkes estimate = -232.17841386 Ry estimated scf accuracy < 0.05524123 Ry iteration # 39 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 1.995E-07 0.000E+00 total cpu time spent up to now is 396.0 secs total energy = -232.17839117 Ry Harris-Foulkes estimate = -232.17035451 Ry estimated scf accuracy < 0.06813471 Ry iteration # 40 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 1.395E-07 0.000E+00 total cpu time spent up to now is 402.0 secs total energy = -232.18168033 Ry Harris-Foulkes estimate = -232.17868173 Ry estimated scf accuracy < 0.05245105 Ry iteration # 41 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 407.9 secs total energy = -232.19463283 Ry Harris-Foulkes estimate = -232.18173320 Ry estimated scf accuracy < 0.05098595 Ry iteration # 42 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 7.0 total cpu time spent up to now is 421.1 secs total energy = -232.26550898 Ry Harris-Foulkes estimate = -232.19974211 Ry estimated scf accuracy < 0.19650227 Ry iteration # 43 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.77E-05, avg # of iterations = 17.0 negative rho (up, down): 1.737E-07 0.000E+00 total cpu time spent up to now is 446.8 secs total energy = -232.30510083 Ry Harris-Foulkes estimate = -232.30694757 Ry estimated scf accuracy < 0.05652407 Ry iteration # 44 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.77E-05, avg # of iterations = 2.5 total cpu time spent up to now is 453.9 secs total energy = -232.29680352 Ry Harris-Foulkes estimate = -232.30563491 Ry estimated scf accuracy < 0.03850741 Ry iteration # 45 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.77E-05, avg # of iterations = 8.5 total cpu time spent up to now is 469.2 secs total energy = -232.29769356 Ry Harris-Foulkes estimate = -232.30101565 Ry estimated scf accuracy < 0.08730478 Ry iteration # 46 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.2 negative rho (up, down): 2.367E-07 0.000E+00 total cpu time spent up to now is 475.3 secs total energy = -232.29961903 Ry Harris-Foulkes estimate = -232.30003473 Ry estimated scf accuracy < 0.01897313 Ry iteration # 47 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 1.0 negative rho (up, down): 4.140E-04 0.000E+00 total cpu time spent up to now is 481.2 secs total energy = -232.29955610 Ry Harris-Foulkes estimate = -232.30004039 Ry estimated scf accuracy < 0.00130206 Ry iteration # 48 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.41E-06, avg # of iterations = 10.0 negative rho (up, down): 3.038E-04 0.000E+00 total cpu time spent up to now is 499.3 secs total energy = -232.30102246 Ry Harris-Foulkes estimate = -232.30087318 Ry estimated scf accuracy < 0.02338175 Ry iteration # 49 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.41E-06, avg # of iterations = 1.7 negative rho (up, down): 3.689E-06 0.000E+00 total cpu time spent up to now is 505.6 secs total energy = -232.30064826 Ry Harris-Foulkes estimate = -232.30103832 Ry estimated scf accuracy < 0.02286945 Ry iteration # 50 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 1.2 total cpu time spent up to now is 511.7 secs total energy = -232.30032463 Ry Harris-Foulkes estimate = -232.30081987 Ry estimated scf accuracy < 0.00499204 Ry iteration # 51 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 1.9 total cpu time spent up to now is 518.4 secs total energy = -232.30004016 Ry Harris-Foulkes estimate = -232.30049204 Ry estimated scf accuracy < 0.00343430 Ry iteration # 52 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.41E-06, avg # of iterations = 4.2 total cpu time spent up to now is 527.6 secs total energy = -232.30029381 Ry Harris-Foulkes estimate = -232.30028267 Ry estimated scf accuracy < 0.00118174 Ry iteration # 53 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 1.0 total cpu time spent up to now is 533.5 secs total energy = -232.30016232 Ry Harris-Foulkes estimate = -232.30031246 Ry estimated scf accuracy < 0.00157058 Ry iteration # 54 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.19E-06, avg # of iterations = 2.9 total cpu time spent up to now is 541.2 secs total energy = -232.30049642 Ry Harris-Foulkes estimate = -232.30051670 Ry estimated scf accuracy < 0.00020447 Ry iteration # 55 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.79E-07, avg # of iterations = 5.8 total cpu time spent up to now is 552.2 secs total energy = -232.30053113 Ry Harris-Foulkes estimate = -232.30053224 Ry estimated scf accuracy < 0.00012966 Ry iteration # 56 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 1.2 total cpu time spent up to now is 558.3 secs total energy = -232.30053209 Ry Harris-Foulkes estimate = -232.30053447 Ry estimated scf accuracy < 0.00008614 Ry iteration # 57 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 6.0 total cpu time spent up to now is 569.2 secs total energy = -232.30054406 Ry Harris-Foulkes estimate = -232.30055026 Ry estimated scf accuracy < 0.00002673 Ry iteration # 58 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-08, avg # of iterations = 6.6 total cpu time spent up to now is 580.9 secs total energy = -232.30055160 Ry Harris-Foulkes estimate = -232.30055274 Ry estimated scf accuracy < 0.00001090 Ry iteration # 59 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 3.3 total cpu time spent up to now is 588.6 secs total energy = -232.30055167 Ry Harris-Foulkes estimate = -232.30055246 Ry estimated scf accuracy < 0.00000732 Ry iteration # 60 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 2.2 total cpu time spent up to now is 595.5 secs total energy = -232.30055092 Ry Harris-Foulkes estimate = -232.30055199 Ry estimated scf accuracy < 0.00000518 Ry iteration # 61 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.58E-09, avg # of iterations = 7.3 total cpu time spent up to now is 608.4 secs total energy = -232.30055240 Ry Harris-Foulkes estimate = -232.30055262 Ry estimated scf accuracy < 0.00000078 Ry iteration # 62 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 7.1 total cpu time spent up to now is 623.8 secs total energy = -232.30055279 Ry Harris-Foulkes estimate = -232.30055290 Ry estimated scf accuracy < 0.00000082 Ry iteration # 63 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 1.0 total cpu time spent up to now is 629.7 secs total energy = -232.30055277 Ry Harris-Foulkes estimate = -232.30055281 Ry estimated scf accuracy < 0.00000042 Ry iteration # 64 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.75E-10, avg # of iterations = 3.1 total cpu time spent up to now is 637.3 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.56010 eigenvalues: 0.670 0.745 0.745 0.803 0.817 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.315 0.685 0.000 0.000 0.000 0.685 0.315 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.803 -0.000 -0.000 0.000 0.000 -0.000 0.745 -0.000 0.000 0.000 -0.000 -0.000 0.745 0.000 0.000 0.000 0.000 0.000 0.817 -0.000 0.000 0.000 0.000 -0.000 0.670 atom 6 Tr[ns(na)] = 7.56010 eigenvalues: 0.670 0.745 0.745 0.803 0.817 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.268 0.732 0.000 0.000 0.000 0.732 0.268 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.803 -0.000 -0.000 0.000 0.000 -0.000 0.745 -0.000 0.000 0.000 -0.000 -0.000 0.745 0.000 0.000 0.000 0.000 0.000 0.817 -0.000 0.000 0.000 0.000 -0.000 0.670 N of occupied +U levels = 15.120203 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.0162 ev ! total energy = -232.30055279 Ry Harris-Foulkes estimate = -232.30055281 Ry estimated scf accuracy < 0.00000009 Ry The total energy is the sum of the following terms: one-electron contribution = -27.32590176 Ry hartree contribution = 57.60952623 Ry xc contribution = -51.98648025 Ry ewald contribution = -210.15028302 Ry Dispersion Correction = -0.45265717 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00524318 Ry convergence has been achieved in 64 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.06783801 atom 2 type 1 force = 0.00000000 0.00000000 0.06783801 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 -0.02173955 atom 8 type 4 force = 0.00000000 0.00000000 0.02173955 Total force = 0.100743 Total SCF correction = 0.000384 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -46.87 -0.00032199 0.00000000 0.00000000 -47.37 0.00 0.00 0.00000000 -0.00032199 0.00000000 0.00 -47.37 0.00 0.00000000 0.00000000 -0.00031188 0.00 0.00 -45.88 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -232.0570031137 Ry new trust radius = 0.0888722879 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 856.59734 a.u.^3 ( 126.93463 Ang^3 ) density = 7.77390 g/cm^3 CELL_PARAMETERS (angstrom) 3.881500115 0.000000000 0.000000000 0.000000000 3.881500115 0.000000000 0.000000000 0.000000000 8.425213315 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139985745 Sm 0.750000000 0.750000000 0.860014255 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.650008609 As 0.750000000 0.750000000 0.349991391 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 1.484E-02 0.000E+00 extrapolated charge 51.53662, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 654.6 secs per-process dynamical memory: 86.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 17.4 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 8.82079 eigenvalues: 0.817 0.890 0.896 0.896 0.910 eigenvectors: 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.393 0.607 0.000 0.000 0.000 0.607 0.393 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.890 -0.000 -0.000 0.000 0.000 -0.000 0.896 -0.000 0.000 0.000 -0.000 -0.000 0.896 0.000 0.000 0.000 0.000 0.000 0.910 -0.000 0.000 0.000 0.000 -0.000 0.817 atom 6 Tr[ns(na)] = 8.82079 eigenvalues: 0.817 0.890 0.896 0.896 0.910 eigenvectors: 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.386 0.614 0.000 0.000 0.000 0.614 0.386 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.890 -0.000 -0.000 0.000 0.000 -0.000 0.896 -0.000 0.000 0.000 -0.000 -0.000 0.896 0.000 0.000 0.000 0.000 0.000 0.910 -0.000 0.000 0.000 0.000 -0.000 0.817 N of occupied +U levels = 17.641583 --- exit write_ns --- negative rho (up, down): 6.688E-03 0.000E+00 total cpu time spent up to now is 693.1 secs total energy = -231.36898551 Ry Harris-Foulkes estimate = -234.58910320 Ry estimated scf accuracy < 2.67769422 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 2.4 negative rho (up, down): 5.040E-03 0.000E+00 total cpu time spent up to now is 701.3 secs total energy = -232.23882503 Ry Harris-Foulkes estimate = -232.47394474 Ry estimated scf accuracy < 5.42458562 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 1.0 negative rho (up, down): 1.744E-03 0.000E+00 total cpu time spent up to now is 707.2 secs total energy = -231.94574046 Ry Harris-Foulkes estimate = -232.28523524 Ry estimated scf accuracy < 2.81981255 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 1.3 negative rho (up, down): 2.106E-03 0.000E+00 total cpu time spent up to now is 713.3 secs total energy = -232.10444888 Ry Harris-Foulkes estimate = -232.46493113 Ry estimated scf accuracy < 9.32694274 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 1.0 negative rho (up, down): 2.010E-03 0.000E+00 total cpu time spent up to now is 719.2 secs total energy = -232.28186658 Ry Harris-Foulkes estimate = -232.29333794 Ry estimated scf accuracy < 0.59527944 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 1.0 negative rho (up, down): 1.649E-03 0.000E+00 total cpu time spent up to now is 725.1 secs total energy = -232.30498561 Ry Harris-Foulkes estimate = -232.29715061 Ry estimated scf accuracy < 0.08997176 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 2.1 negative rho (up, down): 2.556E-04 0.000E+00 total cpu time spent up to now is 731.8 secs total energy = -232.28198122 Ry Harris-Foulkes estimate = -232.31074367 Ry estimated scf accuracy < 0.51689282 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 3.0 negative rho (up, down): 8.166E-06 0.000E+00 total cpu time spent up to now is 739.3 secs total energy = -232.30952386 Ry Harris-Foulkes estimate = -232.30660842 Ry estimated scf accuracy < 0.26691420 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.4 negative rho (up, down): 1.916E-06 0.000E+00 total cpu time spent up to now is 745.5 secs total energy = -232.32841255 Ry Harris-Foulkes estimate = -232.31538481 Ry estimated scf accuracy < 0.48351830 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.0 negative rho (up, down): 1.278E-06 0.000E+00 total cpu time spent up to now is 751.4 secs total energy = -232.31496010 Ry Harris-Foulkes estimate = -232.33205010 Ry estimated scf accuracy < 0.84390209 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 757.3 secs total energy = -232.30878219 Ry Harris-Foulkes estimate = -232.31763227 Ry estimated scf accuracy < 0.49392335 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 763.2 secs total energy = -232.31038338 Ry Harris-Foulkes estimate = -232.31039101 Ry estimated scf accuracy < 0.24436260 Ry iteration # 13 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.0 negative rho (up, down): 6.251E-07 0.000E+00 total cpu time spent up to now is 769.1 secs total energy = -232.31115326 Ry Harris-Foulkes estimate = -232.31063202 Ry estimated scf accuracy < 0.24181862 Ry iteration # 14 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 775.0 secs total energy = -232.31065361 Ry Harris-Foulkes estimate = -232.31136429 Ry estimated scf accuracy < 0.26322706 Ry iteration # 15 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.0 negative rho (up, down): 4.940E-07 0.000E+00 total cpu time spent up to now is 780.9 secs total energy = -232.30867636 Ry Harris-Foulkes estimate = -232.31084713 Ry estimated scf accuracy < 0.22907842 Ry iteration # 16 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 786.9 secs total energy = -232.30307442 Ry Harris-Foulkes estimate = -232.30909292 Ry estimated scf accuracy < 0.13277898 Ry iteration # 17 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 792.7 secs total energy = -232.30593717 Ry Harris-Foulkes estimate = -232.30774547 Ry estimated scf accuracy < 0.05765328 Ry iteration # 18 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 798.8 secs total energy = -232.30708361 Ry Harris-Foulkes estimate = -232.30728443 Ry estimated scf accuracy < 0.00559390 Ry iteration # 19 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 5.1 total cpu time spent up to now is 808.5 secs total energy = -232.30790089 Ry Harris-Foulkes estimate = -232.30794653 Ry estimated scf accuracy < 0.00164972 Ry iteration # 20 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 5.5 total cpu time spent up to now is 819.2 secs total energy = -232.30836793 Ry Harris-Foulkes estimate = -232.30836172 Ry estimated scf accuracy < 0.00006867 Ry iteration # 21 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.27E-07, avg # of iterations = 5.8 total cpu time spent up to now is 833.0 secs total energy = -232.30844392 Ry Harris-Foulkes estimate = -232.30846911 Ry estimated scf accuracy < 0.00074878 Ry iteration # 22 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.27E-07, avg # of iterations = 2.6 total cpu time spent up to now is 840.6 secs total energy = -232.30845263 Ry Harris-Foulkes estimate = -232.30845556 Ry estimated scf accuracy < 0.00011464 Ry iteration # 23 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.7 total cpu time spent up to now is 848.0 secs total energy = -232.30844814 Ry Harris-Foulkes estimate = -232.30846243 Ry estimated scf accuracy < 0.00005462 Ry iteration # 24 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 1.8 total cpu time spent up to now is 854.5 secs total energy = -232.30844937 Ry Harris-Foulkes estimate = -232.30846519 Ry estimated scf accuracy < 0.00061847 Ry iteration # 25 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 860.4 secs total energy = -232.30846159 Ry Harris-Foulkes estimate = -232.30846124 Ry estimated scf accuracy < 0.00002237 Ry iteration # 26 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 1.0 total cpu time spent up to now is 866.3 secs total energy = -232.30846212 Ry Harris-Foulkes estimate = -232.30846225 Ry estimated scf accuracy < 0.00000467 Ry iteration # 27 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.66E-09, avg # of iterations = 5.0 total cpu time spent up to now is 876.8 secs total energy = -232.30846085 Ry Harris-Foulkes estimate = -232.30846336 Ry estimated scf accuracy < 0.00000707 Ry iteration # 28 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.66E-09, avg # of iterations = 3.6 total cpu time spent up to now is 886.2 secs total energy = -232.30846199 Ry Harris-Foulkes estimate = -232.30846258 Ry estimated scf accuracy < 0.00000531 Ry iteration # 29 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.66E-09, avg # of iterations = 2.2 total cpu time spent up to now is 893.7 secs total energy = -232.30846290 Ry Harris-Foulkes estimate = -232.30846306 Ry estimated scf accuracy < 0.00000094 Ry iteration # 30 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 3.0 total cpu time spent up to now is 901.3 secs total energy = -232.30846295 Ry Harris-Foulkes estimate = -232.30846302 Ry estimated scf accuracy < 0.00000024 Ry iteration # 31 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 6.1 total cpu time spent up to now is 916.3 secs total energy = -232.30846312 Ry Harris-Foulkes estimate = -232.30846314 Ry estimated scf accuracy < 0.00000014 Ry iteration # 32 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 1.1 total cpu time spent up to now is 922.3 secs total energy = -232.30846312 Ry Harris-Foulkes estimate = -232.30846313 Ry estimated scf accuracy < 0.00000012 Ry iteration # 33 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 4.0 total cpu time spent up to now is 932.3 secs total energy = -232.30846313 Ry Harris-Foulkes estimate = -232.30846319 Ry estimated scf accuracy < 0.00000020 Ry iteration # 34 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 3.0 total cpu time spent up to now is 940.5 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.60797 eigenvalues: 0.675 0.757 0.757 0.796 0.818 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.425 0.575 0.000 0.000 0.000 0.575 0.425 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.796 -0.000 -0.000 0.000 0.000 -0.000 0.757 -0.000 0.000 0.000 -0.000 -0.000 0.757 0.000 0.000 0.000 0.000 0.000 0.818 -0.000 0.000 0.000 0.000 -0.000 0.675 atom 6 Tr[ns(na)] = 7.60797 eigenvalues: 0.675 0.757 0.757 0.796 0.818 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.319 0.681 0.000 0.000 0.000 0.681 0.319 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.796 -0.000 -0.000 0.000 0.000 -0.000 0.757 -0.000 0.000 0.000 -0.000 -0.000 0.757 0.000 0.000 0.000 0.000 0.000 0.818 -0.000 0.000 0.000 0.000 -0.000 0.675 N of occupied +U levels = 15.215947 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.6866 ev ! total energy = -232.30846314 Ry Harris-Foulkes estimate = -232.30846315 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -24.51962961 Ry hartree contribution = 57.27099416 Ry xc contribution = -52.19896740 Ry ewald contribution = -212.39570161 Ry Dispersion Correction = -0.46983762 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00467894 Ry convergence has been achieved in 34 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00733329 atom 2 type 1 force = 0.00000000 0.00000000 0.00733329 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 0.00211065 atom 8 type 4 force = 0.00000000 0.00000000 -0.00211065 Total force = 0.010792 Total SCF correction = 0.000356 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 34.46 0.00025273 0.00000000 0.00000000 37.18 0.00 0.00 0.00000000 0.00025273 0.00000000 0.00 37.18 0.00 0.00000000 0.00000000 0.00019730 0.00 0.00 29.02 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -232.0570031137 Ry enthalpy new = -232.0755418842 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0118080037 bohr new conv_thr = 0.0000000073 Ry new unit-cell volume = 853.92689 a.u.^3 ( 126.53891 Ang^3 ) density = 7.79821 g/cm^3 CELL_PARAMETERS (angstrom) 3.879359883 0.000000000 0.000000000 0.000000000 3.879359883 0.000000000 0.000000000 0.000000000 8.408217616 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139492973 Sm 0.750000000 0.750000000 0.860507027 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.650143050 As 0.750000000 0.750000000 0.349856950 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 4.970E-05 0.000E+00 extrapolated charge 53.83118, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 957.0 secs per-process dynamical memory: 89.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.7 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.73459 eigenvalues: 0.683 0.777 0.777 0.800 0.831 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.324 0.676 0.000 0.000 0.000 0.676 0.324 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.800 -0.000 -0.000 0.000 0.000 -0.000 0.777 -0.000 0.000 0.000 -0.000 -0.000 0.777 0.000 0.000 0.000 0.000 0.000 0.831 -0.000 0.000 0.000 0.000 -0.000 0.683 atom 6 Tr[ns(na)] = 7.73459 eigenvalues: 0.683 0.777 0.777 0.800 0.831 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.324 0.676 0.000 0.000 0.000 0.676 0.324 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.800 -0.000 -0.000 0.000 0.000 -0.000 0.777 -0.000 0.000 0.000 -0.000 -0.000 0.777 0.000 0.000 0.000 0.000 0.000 0.831 -0.000 0.000 0.000 0.000 -0.000 0.683 N of occupied +U levels = 15.469170 --- exit write_ns --- negative rho (up, down): 2.367E-05 0.000E+00 total cpu time spent up to now is 971.3 secs total energy = -232.29937133 Ry Harris-Foulkes estimate = -232.45080781 Ry estimated scf accuracy < 0.02988944 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-05, avg # of iterations = 2.0 negative rho (up, down): 2.224E-05 0.000E+00 total cpu time spent up to now is 978.5 secs total energy = -232.30295859 Ry Harris-Foulkes estimate = -232.31230081 Ry estimated scf accuracy < 0.56549285 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-05, avg # of iterations = 1.0 negative rho (up, down): 1.239E-05 0.000E+00 total cpu time spent up to now is 984.5 secs total energy = -232.30698568 Ry Harris-Foulkes estimate = -232.30705766 Ry estimated scf accuracy < 0.03175498 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-05, avg # of iterations = 1.0 negative rho (up, down): 3.679E-06 0.000E+00 total cpu time spent up to now is 990.5 secs total energy = -232.30746204 Ry Harris-Foulkes estimate = -232.30726607 Ry estimated scf accuracy < 0.00338323 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-06, avg # of iterations = 1.5 total cpu time spent up to now is 996.9 secs total energy = -232.30763189 Ry Harris-Foulkes estimate = -232.30754277 Ry estimated scf accuracy < 0.00092848 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 3.3 total cpu time spent up to now is 1005.5 secs total energy = -232.30782835 Ry Harris-Foulkes estimate = -232.30777320 Ry estimated scf accuracy < 0.00012749 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-07, avg # of iterations = 2.9 total cpu time spent up to now is 1013.2 secs total energy = -232.30786565 Ry Harris-Foulkes estimate = -232.30784020 Ry estimated scf accuracy < 0.00006900 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 1.1 total cpu time spent up to now is 1019.1 secs total energy = -232.30787959 Ry Harris-Foulkes estimate = -232.30786814 Ry estimated scf accuracy < 0.00000806 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 5.5 total cpu time spent up to now is 1033.9 secs total energy = -232.30789360 Ry Harris-Foulkes estimate = -232.30788764 Ry estimated scf accuracy < 0.00002140 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1039.9 secs total energy = -232.30789526 Ry Harris-Foulkes estimate = -232.30789372 Ry estimated scf accuracy < 0.00002047 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 1.1 total cpu time spent up to now is 1045.9 secs total energy = -232.30789755 Ry Harris-Foulkes estimate = -232.30789576 Ry estimated scf accuracy < 0.00000199 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 3.4 total cpu time spent up to now is 1054.1 secs total energy = -232.30789881 Ry Harris-Foulkes estimate = -232.30789788 Ry estimated scf accuracy < 0.00000301 Ry iteration # 13 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1060.0 secs total energy = -232.30789808 Ry Harris-Foulkes estimate = -232.30789891 Ry estimated scf accuracy < 0.00000319 Ry iteration # 14 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1068.9 secs total energy = -232.30789883 Ry Harris-Foulkes estimate = -232.30789864 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 6.0 total cpu time spent up to now is 1081.7 secs total energy = -232.30789903 Ry Harris-Foulkes estimate = -232.30789893 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 4.7 total cpu time spent up to now is 1092.7 secs total energy = -232.30789909 Ry Harris-Foulkes estimate = -232.30789905 Ry estimated scf accuracy < 0.00000016 Ry iteration # 17 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.1 total cpu time spent up to now is 1099.9 secs total energy = -232.30789912 Ry Harris-Foulkes estimate = -232.30789910 Ry estimated scf accuracy < 0.00000009 Ry iteration # 18 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 1.1 total cpu time spent up to now is 1105.9 secs total energy = -232.30789914 Ry Harris-Foulkes estimate = -232.30789913 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-11, avg # of iterations = 3.2 total cpu time spent up to now is 1113.4 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61009 eigenvalues: 0.676 0.758 0.758 0.796 0.818 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.319 0.681 0.000 0.000 0.000 0.681 0.319 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.796 -0.000 -0.000 0.000 0.000 -0.000 0.758 -0.000 0.000 0.000 -0.000 -0.000 0.758 0.000 0.000 0.000 0.000 0.000 0.818 -0.000 0.000 0.000 0.000 -0.000 0.676 atom 6 Tr[ns(na)] = 7.61009 eigenvalues: 0.676 0.758 0.758 0.796 0.818 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.409 0.591 0.000 0.000 0.000 0.591 0.409 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.796 -0.000 -0.000 0.000 0.000 -0.000 0.758 -0.000 0.000 0.000 -0.000 -0.000 0.758 0.000 0.000 0.000 0.000 0.000 0.818 -0.000 0.000 0.000 0.000 -0.000 0.676 N of occupied +U levels = 15.220187 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.7364 ev ! total energy = -232.30789915 Ry Harris-Foulkes estimate = -232.30789914 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -24.25501316 Ry hartree contribution = 57.21275662 Ry xc contribution = -52.21254055 Ry ewald contribution = -212.58705022 Ry Dispersion Correction = -0.47062496 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00457312 Ry convergence has been achieved in 19 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00095159 atom 2 type 1 force = 0.00000000 0.00000000 0.00095159 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 0.00287878 atom 8 type 4 force = 0.00000000 0.00000000 -0.00287878 Total force = 0.004288 Total SCF correction = 0.000543 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 40.90 0.00029412 0.00000000 0.00000000 43.27 0.00 0.00 0.00000000 0.00029412 0.00000000 0.00 43.27 0.00 0.00000000 0.00000000 0.00024579 0.00 0.00 36.16 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -232.0755418842 Ry enthalpy new = -232.0757040263 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0075626153 bohr new conv_thr = 0.0000000016 Ry new unit-cell volume = 853.68991 a.u.^3 ( 126.50379 Ang^3 ) density = 7.80038 g/cm^3 CELL_PARAMETERS (angstrom) 3.881333565 0.000000000 0.000000000 0.000000000 3.881333565 0.000000000 0.000000000 0.000000000 8.397337448 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139298179 Sm 0.750000000 0.750000000 0.860701821 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.650386485 As 0.750000000 0.750000000 0.349613515 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 3.617E-06 0.000E+00 extrapolated charge 53.98501, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 1129.9 secs per-process dynamical memory: 89.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61841 eigenvalues: 0.676 0.759 0.759 0.796 0.819 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.258 0.742 0.000 0.000 0.000 0.742 0.258 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.796 -0.000 -0.000 0.000 0.000 -0.000 0.759 -0.000 0.000 0.000 -0.000 -0.000 0.759 0.000 0.000 0.000 0.000 0.000 0.819 -0.000 0.000 0.000 0.000 -0.000 0.676 atom 6 Tr[ns(na)] = 7.61841 eigenvalues: 0.676 0.759 0.759 0.796 0.819 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.319 0.681 0.000 0.000 0.000 0.681 0.319 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.796 -0.000 -0.000 0.000 0.000 -0.000 0.759 -0.000 0.000 0.000 -0.000 -0.000 0.759 0.000 0.000 0.000 0.000 0.000 0.819 -0.000 0.000 0.000 0.000 -0.000 0.676 N of occupied +U levels = 15.236815 --- exit write_ns --- negative rho (up, down): 6.052E-07 0.000E+00 total cpu time spent up to now is 1146.4 secs total energy = -232.30729714 Ry Harris-Foulkes estimate = -232.31973513 Ry estimated scf accuracy < 0.00019474 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 2.5 negative rho (up, down): 3.877E-07 0.000E+00 total cpu time spent up to now is 1154.3 secs total energy = -232.30759018 Ry Harris-Foulkes estimate = -232.30737842 Ry estimated scf accuracy < 0.00286488 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1160.2 secs total energy = -232.30774792 Ry Harris-Foulkes estimate = -232.30761223 Ry estimated scf accuracy < 0.00019249 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1166.1 secs total energy = -232.30783350 Ry Harris-Foulkes estimate = -232.30775027 Ry estimated scf accuracy < 0.00002227 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 3.1 total cpu time spent up to now is 1174.4 secs total energy = -232.30786764 Ry Harris-Foulkes estimate = -232.30783654 Ry estimated scf accuracy < 0.00000495 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.16E-09, avg # of iterations = 2.6 total cpu time spent up to now is 1181.6 secs total energy = -232.30788277 Ry Harris-Foulkes estimate = -232.30786799 Ry estimated scf accuracy < 0.00000139 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 5.9 total cpu time spent up to now is 1193.9 secs total energy = -232.30789027 Ry Harris-Foulkes estimate = -232.30788325 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 1.6 total cpu time spent up to now is 1200.3 secs total energy = -232.30789366 Ry Harris-Foulkes estimate = -232.30789029 Ry estimated scf accuracy < 0.00000060 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.5 total cpu time spent up to now is 1206.6 secs total energy = -232.30789541 Ry Harris-Foulkes estimate = -232.30789369 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 7.5 total cpu time spent up to now is 1223.9 secs total energy = -232.30789630 Ry Harris-Foulkes estimate = -232.30789547 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1229.8 secs total energy = -232.30789670 Ry Harris-Foulkes estimate = -232.30789630 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 4.1 total cpu time spent up to now is 1239.0 secs total energy = -232.30789690 Ry Harris-Foulkes estimate = -232.30789671 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.4 total cpu time spent up to now is 1245.2 secs total energy = -232.30789700 Ry Harris-Foulkes estimate = -232.30789690 Ry estimated scf accuracy < 4.2E-09 Ry iteration # 14 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.80E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1253.5 secs total energy = -232.30789705 Ry Harris-Foulkes estimate = -232.30789700 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 15 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-12, avg # of iterations = 5.7 total cpu time spent up to now is 1264.5 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.60914 eigenvalues: 0.675 0.758 0.758 0.796 0.818 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.493 0.507 0.000 0.000 0.000 0.507 0.493 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.796 -0.000 -0.000 0.000 0.000 -0.000 0.758 -0.000 0.000 0.000 -0.000 -0.000 0.758 0.000 0.000 0.000 0.000 0.000 0.818 -0.000 0.000 0.000 0.000 -0.000 0.675 atom 6 Tr[ns(na)] = 7.60914 eigenvalues: 0.675 0.758 0.758 0.796 0.818 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.319 0.681 0.000 0.000 0.000 0.681 0.319 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.796 -0.000 -0.000 0.000 0.000 -0.000 0.758 -0.000 0.000 0.000 -0.000 -0.000 0.758 0.000 0.000 0.000 0.000 0.000 0.818 -0.000 0.000 0.000 0.000 -0.000 0.675 N of occupied +U levels = 15.218274 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.7423 ev ! total energy = -232.30789709 Ry Harris-Foulkes estimate = -232.30789705 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -24.13504438 Ry hartree contribution = 57.15855218 Ry xc contribution = -52.21180276 Ry ewald contribution = -212.65368533 Ry Dispersion Correction = -0.47043314 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00451634 Ry convergence has been achieved in 15 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00158354 atom 2 type 1 force = 0.00000000 0.00000000 -0.00158354 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 0.00179505 atom 8 type 4 force = 0.00000000 0.00000000 -0.00179505 Total force = 0.003385 Total SCF correction = 0.000786 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 41.22 0.00029301 0.00000000 0.00000000 43.10 0.00 0.00 0.00000000 0.00029301 0.00000000 0.00 43.10 0.00 0.00000000 0.00000000 0.00025455 0.00 0.00 37.45 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -232.0757040263 Ry enthalpy new = -232.0757664132 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0083284994 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 853.70494 a.u.^3 ( 126.50602 Ang^3 ) density = 7.80024 g/cm^3 CELL_PARAMETERS (angstrom) 3.884136629 0.000000000 0.000000000 0.000000000 3.884136629 0.000000000 0.000000000 0.000000000 8.385369262 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139252205 Sm 0.750000000 0.750000000 0.860747795 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.650637956 As 0.750000000 0.750000000 0.349362044 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 54.00095, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 1281.3 secs per-process dynamical memory: 90.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.60577 eigenvalues: 0.675 0.757 0.757 0.796 0.818 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.271 0.729 0.000 0.000 0.000 0.729 0.271 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.796 -0.000 -0.000 0.000 0.000 -0.000 0.757 -0.000 0.000 0.000 -0.000 -0.000 0.757 0.000 0.000 0.000 0.000 0.000 0.818 -0.000 0.000 0.000 0.000 -0.000 0.675 atom 6 Tr[ns(na)] = 7.60577 eigenvalues: 0.675 0.757 0.757 0.796 0.818 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.319 0.681 0.000 0.000 0.000 0.681 0.319 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.796 -0.000 -0.000 0.000 0.000 -0.000 0.757 -0.000 0.000 0.000 -0.000 -0.000 0.757 0.000 0.000 0.000 0.000 0.000 0.818 -0.000 0.000 0.000 0.000 -0.000 0.675 N of occupied +U levels = 15.211533 --- exit write_ns --- Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.07E-08, avg # of iterations = 3.1 total cpu time spent up to now is 1300.2 secs total energy = -232.30745127 Ry Harris-Foulkes estimate = -232.30609137 Ry estimated scf accuracy < 0.00001829 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1306.9 secs total energy = -232.30770494 Ry Harris-Foulkes estimate = -232.30745533 Ry estimated scf accuracy < 0.00015525 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1312.8 secs total energy = -232.30783252 Ry Harris-Foulkes estimate = -232.30770683 Ry estimated scf accuracy < 0.00000349 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.46E-09, avg # of iterations = 5.7 total cpu time spent up to now is 1323.9 secs total energy = -232.30789279 Ry Harris-Foulkes estimate = -232.30783341 Ry estimated scf accuracy < 0.00000656 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.46E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1329.8 secs total energy = -232.30792181 Ry Harris-Foulkes estimate = -232.30789292 Ry estimated scf accuracy < 0.00000043 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.93E-10, avg # of iterations = 6.4 total cpu time spent up to now is 1344.7 secs total energy = -232.30793587 Ry Harris-Foulkes estimate = -232.30792206 Ry estimated scf accuracy < 0.00000014 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 1.6 total cpu time spent up to now is 1351.0 secs total energy = -232.30794266 Ry Harris-Foulkes estimate = -232.30793588 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 7.0 total cpu time spent up to now is 1362.8 secs total energy = -232.30794599 Ry Harris-Foulkes estimate = -232.30794268 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 1.9 total cpu time spent up to now is 1369.4 secs total energy = -232.30794762 Ry Harris-Foulkes estimate = -232.30794599 Ry estimated scf accuracy < 4.6E-09 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.57E-12, avg # of iterations = 6.7 total cpu time spent up to now is 1383.0 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.60792 eigenvalues: 0.675 0.758 0.758 0.795 0.818 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.436 0.564 0.000 0.000 0.000 0.564 0.436 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.795 -0.000 -0.000 0.000 0.000 -0.000 0.758 -0.000 0.000 0.000 -0.000 -0.000 0.758 0.000 0.000 0.000 0.000 0.000 0.818 -0.000 0.000 0.000 0.000 -0.000 0.675 atom 6 Tr[ns(na)] = 7.60792 eigenvalues: 0.675 0.758 0.758 0.795 0.818 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.382 0.618 0.000 0.000 0.000 0.618 0.382 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.795 -0.000 -0.000 0.000 0.000 -0.000 0.758 -0.000 0.000 0.000 -0.000 -0.000 0.758 0.000 0.000 0.000 0.000 0.000 0.818 -0.000 0.000 0.000 0.000 -0.000 0.675 N of occupied +U levels = 15.215845 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.7424 ev ! total energy = -232.30794918 Ry Harris-Foulkes estimate = -232.30794762 Ry estimated scf accuracy < 8.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.97374123 Ry hartree contribution = 57.07676385 Ry xc contribution = -52.20858339 Ry ewald contribution = -212.73681621 Ry Dispersion Correction = -0.47004621 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00447401 Ry convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00289347 atom 2 type 1 force = 0.00000000 0.00000000 -0.00289347 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 0.00008005 atom 8 type 4 force = 0.00000000 0.00000000 -0.00008005 Total force = 0.004094 Total SCF correction = 0.002288 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 40.32 0.00028310 0.00000000 0.00000000 41.64 0.00 0.00 0.00000000 0.00028310 0.00000000 0.00 41.64 0.00 0.00000000 0.00000000 0.00025617 0.00 0.00 37.68 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -232.0757664132 Ry enthalpy new = -232.0758144065 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0138842847 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 853.42882 a.u.^3 ( 126.46510 Ang^3 ) density = 7.80276 g/cm^3 CELL_PARAMETERS (angstrom) 3.888130211 0.000000000 0.000000000 0.000000000 3.888130211 0.000000000 0.000000000 0.000000000 8.365445938 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139392727 Sm 0.750000000 0.750000000 0.860607273 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.650905258 As 0.750000000 0.750000000 0.349094742 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 5.228E-08 0.000E+00 extrapolated charge 53.98253, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 1399.7 secs per-process dynamical memory: 91.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.62511 eigenvalues: 0.675 0.761 0.761 0.795 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.265 0.735 0.000 0.000 0.000 0.735 0.265 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.795 -0.000 -0.000 0.000 0.000 -0.000 0.761 -0.000 0.000 0.000 -0.000 -0.000 0.761 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.675 atom 6 Tr[ns(na)] = 7.62511 eigenvalues: 0.675 0.761 0.761 0.795 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.321 0.679 0.000 0.000 0.000 0.679 0.321 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.795 -0.000 -0.000 0.000 0.000 -0.000 0.761 -0.000 0.000 0.000 -0.000 -0.000 0.761 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.675 N of occupied +U levels = 15.250218 --- exit write_ns --- negative rho (up, down): 3.056E-08 0.000E+00 total cpu time spent up to now is 1411.1 secs total energy = -232.30664579 Ry Harris-Foulkes estimate = -232.32048859 Ry estimated scf accuracy < 0.00076883 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1417.9 secs total energy = -232.30724660 Ry Harris-Foulkes estimate = -232.30690013 Ry estimated scf accuracy < 0.01121110 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1423.8 secs total energy = -232.30762910 Ry Harris-Foulkes estimate = -232.30734967 Ry estimated scf accuracy < 0.00031126 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1429.7 secs total energy = -232.30777986 Ry Harris-Foulkes estimate = -232.30763236 Ry estimated scf accuracy < 0.00005538 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 3.1 total cpu time spent up to now is 1437.3 secs total energy = -232.30785312 Ry Harris-Foulkes estimate = -232.30778446 Ry estimated scf accuracy < 0.00000356 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.60E-09, avg # of iterations = 5.4 total cpu time spent up to now is 1451.8 secs total energy = -232.30788894 Ry Harris-Foulkes estimate = -232.30785732 Ry estimated scf accuracy < 0.00000891 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.60E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1457.7 secs total energy = -232.30790276 Ry Harris-Foulkes estimate = -232.30788895 Ry estimated scf accuracy < 0.00000937 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1464.5 secs total energy = -232.30791003 Ry Harris-Foulkes estimate = -232.30790313 Ry estimated scf accuracy < 0.00000773 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.60E-09, avg # of iterations = 2.4 total cpu time spent up to now is 1471.6 secs total energy = -232.30791407 Ry Harris-Foulkes estimate = -232.30791044 Ry estimated scf accuracy < 0.00000081 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 7.0 total cpu time spent up to now is 1484.3 secs total energy = -232.30791610 Ry Harris-Foulkes estimate = -232.30791432 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 2.3 total cpu time spent up to now is 1491.3 secs total energy = -232.30791695 Ry Harris-Foulkes estimate = -232.30791612 Ry estimated scf accuracy < 0.00000024 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 2.3 total cpu time spent up to now is 1498.3 secs total energy = -232.30791740 Ry Harris-Foulkes estimate = -232.30791698 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-11, avg # of iterations = 5.8 total cpu time spent up to now is 1513.5 secs total energy = -232.30791763 Ry Harris-Foulkes estimate = -232.30791742 Ry estimated scf accuracy < 9.1E-09 Ry iteration # 14 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 1.3 total cpu time spent up to now is 1519.6 secs total energy = -232.30791774 Ry Harris-Foulkes estimate = -232.30791763 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 1.2 total cpu time spent up to now is 1525.6 secs total energy = -232.30791779 Ry Harris-Foulkes estimate = -232.30791774 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1532.6 secs total energy = -232.30791781 Ry Harris-Foulkes estimate = -232.30791779 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 17 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-12, avg # of iterations = 6.3 total cpu time spent up to now is 1546.3 secs total energy = -232.30791782 Ry Harris-Foulkes estimate = -232.30791781 Ry estimated scf accuracy < 1.5E-09 Ry iteration # 18 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-12, avg # of iterations = 1.1 total cpu time spent up to now is 1552.2 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.60720 eigenvalues: 0.674 0.758 0.758 0.794 0.818 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.239 0.761 0.000 0.000 0.000 0.761 0.239 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.794 -0.000 -0.000 0.000 0.000 -0.000 0.758 -0.000 0.000 0.000 -0.000 -0.000 0.758 0.000 0.000 0.000 0.000 0.000 0.818 -0.000 0.000 0.000 0.000 -0.000 0.674 atom 6 Tr[ns(na)] = 7.60720 eigenvalues: 0.674 0.758 0.758 0.794 0.818 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.393 0.607 0.000 0.000 0.000 0.607 0.393 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.794 -0.000 -0.000 0.000 0.000 -0.000 0.758 -0.000 0.000 0.000 -0.000 -0.000 0.758 0.000 0.000 0.000 0.000 0.000 0.818 -0.000 0.000 0.000 0.000 -0.000 0.674 N of occupied +U levels = 15.214401 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.7455 ev ! total energy = -232.30791784 Ry Harris-Foulkes estimate = -232.30791782 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.64279750 Ry hartree contribution = 56.91949640 Ry xc contribution = -52.20480123 Ry ewald contribution = -212.91476252 Ry Dispersion Correction = -0.46948045 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00442747 Ry convergence has been achieved in 18 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00107075 atom 2 type 1 force = 0.00000000 0.00000000 -0.00107075 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 -0.00102653 atom 8 type 4 force = 0.00000000 0.00000000 0.00102653 Total force = 0.002098 Total SCF correction = 0.000080 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 38.94 0.00026921 0.00000000 0.00000000 39.60 0.00 0.00 0.00000000 0.00026921 0.00000000 0.00 39.60 0.00 0.00000000 0.00000000 0.00025562 0.00 0.00 37.60 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -232.0758144065 Ry enthalpy new = -232.0758581484 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0132838691 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 852.56211 a.u.^3 ( 126.33667 Ang^3 ) density = 7.81070 g/cm^3 CELL_PARAMETERS (angstrom) 3.890580697 0.000000000 0.000000000 0.000000000 3.890580697 0.000000000 0.000000000 0.000000000 8.346426396 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139494901 Sm 0.750000000 0.750000000 0.860505099 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.651039836 As 0.750000000 0.750000000 0.348960164 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 3.094E-07 0.000E+00 extrapolated charge 53.94512, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 1568.8 secs per-process dynamical memory: 93.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.65553 eigenvalues: 0.676 0.767 0.767 0.795 0.823 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.323 0.677 0.000 0.000 0.000 0.677 0.323 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.795 -0.000 -0.000 0.000 0.000 -0.000 0.767 -0.000 0.000 0.000 -0.000 -0.000 0.767 0.000 0.000 0.000 0.000 0.000 0.823 -0.000 0.000 0.000 0.000 -0.000 0.676 atom 6 Tr[ns(na)] = 7.65553 eigenvalues: 0.676 0.767 0.767 0.795 0.823 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.250 0.750 0.000 0.000 0.000 0.750 0.250 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.795 -0.000 -0.000 0.000 0.000 -0.000 0.767 -0.000 0.000 0.000 -0.000 -0.000 0.767 0.000 0.000 0.000 0.000 0.000 0.823 -0.000 0.000 0.000 0.000 -0.000 0.676 N of occupied +U levels = 15.311061 --- exit write_ns --- negative rho (up, down): 2.914E-07 0.000E+00 total cpu time spent up to now is 1581.4 secs total energy = -232.30602291 Ry Harris-Foulkes estimate = -232.35279101 Ry estimated scf accuracy < 0.00467823 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.66E-06, avg # of iterations = 2.0 negative rho (up, down): 9.381E-08 0.000E+00 total cpu time spent up to now is 1588.4 secs total energy = -232.30664449 Ry Harris-Foulkes estimate = -232.30779658 Ry estimated scf accuracy < 0.07967431 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1594.3 secs total energy = -232.30746060 Ry Harris-Foulkes estimate = -232.30730569 Ry estimated scf accuracy < 0.00305711 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1600.3 secs total energy = -232.30758339 Ry Harris-Foulkes estimate = -232.30748725 Ry estimated scf accuracy < 0.00043348 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.03E-07, avg # of iterations = 1.4 total cpu time spent up to now is 1606.4 secs total energy = -232.30763187 Ry Harris-Foulkes estimate = -232.30759110 Ry estimated scf accuracy < 0.00015969 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 3.2 total cpu time spent up to now is 1614.4 secs total energy = -232.30767721 Ry Harris-Foulkes estimate = -232.30765252 Ry estimated scf accuracy < 0.00000508 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.41E-09, avg # of iterations = 5.3 total cpu time spent up to now is 1628.8 secs total energy = -232.30769258 Ry Harris-Foulkes estimate = -232.30768077 Ry estimated scf accuracy < 0.00001769 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.41E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1634.6 secs total energy = -232.30769694 Ry Harris-Foulkes estimate = -232.30769264 Ry estimated scf accuracy < 0.00001396 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.41E-09, avg # of iterations = 2.1 total cpu time spent up to now is 1642.1 secs total energy = -232.30770078 Ry Harris-Foulkes estimate = -232.30769792 Ry estimated scf accuracy < 0.00000226 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1648.0 secs total energy = -232.30770215 Ry Harris-Foulkes estimate = -232.30770083 Ry estimated scf accuracy < 0.00000147 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1653.9 secs total energy = -232.30770290 Ry Harris-Foulkes estimate = -232.30770221 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 5.9 total cpu time spent up to now is 1668.9 secs total energy = -232.30770339 Ry Harris-Foulkes estimate = -232.30770305 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1674.8 secs total energy = -232.30770356 Ry Harris-Foulkes estimate = -232.30770339 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.36E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1680.7 secs total energy = -232.30770364 Ry Harris-Foulkes estimate = -232.30770356 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.36E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1686.6 secs total energy = -232.30770368 Ry Harris-Foulkes estimate = -232.30770364 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.94E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1692.5 secs total energy = -232.30770370 Ry Harris-Foulkes estimate = -232.30770368 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1698.4 secs total energy = -232.30770371 Ry Harris-Foulkes estimate = -232.30770370 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1704.3 secs total energy = -232.30770371 Ry Harris-Foulkes estimate = -232.30770371 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-11, avg # of iterations = 2.6 total cpu time spent up to now is 1711.3 secs total energy = -232.30770372 Ry Harris-Foulkes estimate = -232.30770371 Ry estimated scf accuracy < 5.8E-09 Ry iteration # 20 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 6.3 total cpu time spent up to now is 1722.8 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.60785 eigenvalues: 0.673 0.760 0.760 0.793 0.819 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.433 0.567 0.000 0.000 0.000 0.567 0.433 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.793 -0.000 -0.000 0.000 0.000 -0.000 0.760 -0.000 0.000 0.000 -0.000 -0.000 0.760 0.000 0.000 0.000 0.000 0.000 0.819 -0.000 0.000 0.000 0.000 -0.000 0.673 atom 6 Tr[ns(na)] = 7.60785 eigenvalues: 0.673 0.760 0.760 0.793 0.819 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.321 0.679 0.000 0.000 0.000 0.679 0.321 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.793 -0.000 -0.000 0.000 0.000 -0.000 0.760 -0.000 0.000 0.000 -0.000 -0.000 0.760 0.000 0.000 0.000 0.000 0.000 0.819 -0.000 0.000 0.000 0.000 -0.000 0.673 N of occupied +U levels = 15.215700 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.7594 ev ! total energy = -232.30770372 Ry Harris-Foulkes estimate = -232.30770372 Ry estimated scf accuracy < 5.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -23.31433349 Ry hartree contribution = 56.78081208 Ry xc contribution = -52.20559732 Ry ewald contribution = -213.10373052 Ry Dispersion Correction = -0.46923184 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00437738 Ry convergence has been achieved in 20 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00241656 atom 2 type 1 force = 0.00000000 0.00000000 -0.00241656 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 -0.00171374 atom 8 type 4 force = 0.00000000 0.00000000 0.00171374 Total force = 0.004190 Total SCF correction = 0.000015 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 39.24 0.00026889 0.00000000 0.00000000 39.56 0.00 0.00 0.00000000 0.00026889 0.00000000 0.00 39.56 0.00 0.00000000 0.00000000 0.00026240 0.00 0.00 38.60 number of scf cycles = 7 number of bfgs steps = 6 enthalpy old = -232.0758581484 Ry enthalpy new = -232.0758797022 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0146381153 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 851.51121 a.u.^3 ( 126.18094 Ang^3 ) density = 7.82034 g/cm^3 CELL_PARAMETERS (angstrom) 3.893064428 0.000000000 0.000000000 0.000000000 3.893064428 0.000000000 0.000000000 0.000000000 8.325504901 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139709710 Sm 0.750000000 0.750000000 0.860290290 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.651108283 As 0.750000000 0.750000000 0.348891717 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 2.064E-06 0.000E+00 extrapolated charge 53.93337, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 1739.3 secs per-process dynamical memory: 95.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.66792 eigenvalues: 0.676 0.770 0.770 0.794 0.825 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.410 0.590 0.000 0.000 0.000 0.590 0.410 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.794 -0.000 -0.000 0.000 0.000 -0.000 0.770 -0.000 0.000 0.000 -0.000 -0.000 0.770 0.000 0.000 0.000 0.000 0.000 0.825 -0.000 0.000 0.000 0.000 -0.000 0.676 atom 6 Tr[ns(na)] = 7.66792 eigenvalues: 0.676 0.770 0.770 0.794 0.825 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.325 0.675 0.000 0.000 0.000 0.675 0.325 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.794 -0.000 -0.000 0.000 0.000 -0.000 0.770 -0.000 0.000 0.000 -0.000 -0.000 0.770 0.000 0.000 0.000 0.000 0.000 0.825 -0.000 0.000 0.000 0.000 -0.000 0.676 N of occupied +U levels = 15.335831 --- exit write_ns --- negative rho (up, down): 3.786E-07 0.000E+00 total cpu time spent up to now is 1752.2 secs total energy = -232.30514190 Ry Harris-Foulkes estimate = -232.36178631 Ry estimated scf accuracy < 0.00711078 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 2.0 negative rho (up, down): 1.378E-07 0.000E+00 total cpu time spent up to now is 1759.1 secs total energy = -232.30592782 Ry Harris-Foulkes estimate = -232.30779804 Ry estimated scf accuracy < 0.11938436 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 1.0 negative rho (up, down): 1.646E-08 0.000E+00 total cpu time spent up to now is 1765.0 secs total energy = -232.30711003 Ry Harris-Foulkes estimate = -232.30693165 Ry estimated scf accuracy < 0.00438825 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1770.9 secs total energy = -232.30726606 Ry Harris-Foulkes estimate = -232.30714990 Ry estimated scf accuracy < 0.00060717 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 1.8 total cpu time spent up to now is 1777.4 secs total energy = -232.30734278 Ry Harris-Foulkes estimate = -232.30728239 Ry estimated scf accuracy < 0.00012701 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 3.6 total cpu time spent up to now is 1786.0 secs total energy = -232.30739948 Ry Harris-Foulkes estimate = -232.30737061 Ry estimated scf accuracy < 0.00002402 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-08, avg # of iterations = 1.9 total cpu time spent up to now is 1792.6 secs total energy = -232.30741427 Ry Harris-Foulkes estimate = -232.30740091 Ry estimated scf accuracy < 0.00002329 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1798.7 secs total energy = -232.30742180 Ry Harris-Foulkes estimate = -232.30741504 Ry estimated scf accuracy < 0.00000129 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 6.1 total cpu time spent up to now is 1813.9 secs total energy = -232.30742698 Ry Harris-Foulkes estimate = -232.30742344 Ry estimated scf accuracy < 0.00000356 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1819.8 secs total energy = -232.30742822 Ry Harris-Foulkes estimate = -232.30742698 Ry estimated scf accuracy < 0.00000368 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1826.8 secs total energy = -232.30742922 Ry Harris-Foulkes estimate = -232.30742840 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 6.0 total cpu time spent up to now is 1840.0 secs total energy = -232.30742970 Ry Harris-Foulkes estimate = -232.30742928 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-11, avg # of iterations = 2.7 total cpu time spent up to now is 1847.2 secs total energy = -232.30742990 Ry Harris-Foulkes estimate = -232.30742970 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1853.1 secs total energy = -232.30743001 Ry Harris-Foulkes estimate = -232.30742990 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.40E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1859.0 secs total energy = -232.30743007 Ry Harris-Foulkes estimate = -232.30743001 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.40E-11, avg # of iterations = 2.4 total cpu time spent up to now is 1866.0 secs total energy = -232.30743008 Ry Harris-Foulkes estimate = -232.30743008 Ry estimated scf accuracy < 0.00000016 Ry iteration # 17 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.40E-11, avg # of iterations = 1.9 total cpu time spent up to now is 1872.6 secs total energy = -232.30743009 Ry Harris-Foulkes estimate = -232.30743008 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.40E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1878.7 secs total energy = -232.30743009 Ry Harris-Foulkes estimate = -232.30743009 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-11, avg # of iterations = 4.1 total cpu time spent up to now is 1888.4 secs total energy = -232.30743010 Ry Harris-Foulkes estimate = -232.30743009 Ry estimated scf accuracy < 4.8E-09 Ry iteration # 20 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-12, avg # of iterations = 6.6 total cpu time spent up to now is 1901.0 secs total energy = -232.30743010 Ry Harris-Foulkes estimate = -232.30743010 Ry estimated scf accuracy < 3.8E-09 Ry iteration # 21 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-12, avg # of iterations = 2.7 total cpu time spent up to now is 1908.5 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.60913 eigenvalues: 0.672 0.761 0.761 0.791 0.819 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.236 0.764 0.000 0.000 0.000 0.764 0.236 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.791 -0.000 -0.000 0.000 0.000 -0.000 0.761 -0.000 0.000 0.000 -0.000 -0.000 0.761 0.000 0.000 0.000 0.000 0.000 0.819 -0.000 0.000 0.000 0.000 -0.000 0.672 atom 6 Tr[ns(na)] = 7.60913 eigenvalues: 0.672 0.761 0.761 0.791 0.819 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.244 0.756 0.000 0.000 0.000 0.756 0.244 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.791 -0.000 -0.000 0.000 0.000 -0.000 0.761 -0.000 0.000 0.000 -0.000 -0.000 0.761 0.000 0.000 0.000 0.000 0.000 0.819 -0.000 0.000 0.000 0.000 -0.000 0.672 N of occupied +U levels = 15.218252 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.7755 ev ! total energy = -232.30743010 Ry Harris-Foulkes estimate = -232.30743010 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -22.92987392 Ry hartree contribution = 56.62027207 Ry xc contribution = -52.20712698 Ry ewald contribution = -213.32606595 Ry Dispersion Correction = -0.46898328 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00434795 Ry convergence has been achieved in 21 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00041072 atom 2 type 1 force = 0.00000000 0.00000000 -0.00041072 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 -0.00223350 atom 8 type 4 force = 0.00000000 0.00000000 0.00223350 Total force = 0.003212 Total SCF correction = 0.000021 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 39.51 0.00026710 0.00000000 0.00000000 39.29 0.00 0.00 0.00000000 0.00026710 0.00000000 0.00 39.29 0.00 0.00000000 0.00000000 0.00027164 0.00 0.00 39.96 number of scf cycles = 8 number of bfgs steps = 7 enthalpy old = -232.0758797022 Ry enthalpy new = -232.0758918390 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0027007114 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 851.50280 a.u.^3 ( 126.17970 Ang^3 ) density = 7.82041 g/cm^3 CELL_PARAMETERS (angstrom) 3.892144755 0.000000000 0.000000000 0.000000000 3.892144755 0.000000000 0.000000000 0.000000000 8.329357586 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139711692 Sm 0.750000000 0.750000000 0.860288308 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.650957116 As 0.750000000 0.750000000 0.349042884 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 53.99947, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 1925.1 secs per-process dynamical memory: 96.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61266 eigenvalues: 0.673 0.762 0.762 0.791 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.323 0.677 0.000 0.000 0.000 0.677 0.323 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.791 -0.000 -0.000 0.000 0.000 -0.000 0.762 -0.000 0.000 0.000 -0.000 -0.000 0.762 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.673 atom 6 Tr[ns(na)] = 7.61266 eigenvalues: 0.673 0.762 0.762 0.791 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.244 0.756 0.000 0.000 0.000 0.756 0.244 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.791 -0.000 -0.000 0.000 0.000 -0.000 0.762 -0.000 0.000 0.000 -0.000 -0.000 0.762 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.673 N of occupied +U levels = 15.225326 --- exit write_ns --- Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1940.0 secs total energy = -232.30738119 Ry Harris-Foulkes estimate = -232.30777786 Ry estimated scf accuracy < 0.00001834 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1945.9 secs total energy = -232.30740854 Ry Harris-Foulkes estimate = -232.30738518 Ry estimated scf accuracy < 0.00016537 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1951.8 secs total energy = -232.30742446 Ry Harris-Foulkes estimate = -232.30741068 Ry estimated scf accuracy < 0.00000037 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-10, avg # of iterations = 5.2 total cpu time spent up to now is 1963.7 secs total energy = -232.30743133 Ry Harris-Foulkes estimate = -232.30742460 Ry estimated scf accuracy < 0.00000119 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1969.7 secs total energy = -232.30743463 Ry Harris-Foulkes estimate = -232.30743135 Ry estimated scf accuracy < 0.00000043 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1975.6 secs total energy = -232.30743624 Ry Harris-Foulkes estimate = -232.30743465 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 6.5 total cpu time spent up to now is 1991.1 secs total energy = -232.30743705 Ry Harris-Foulkes estimate = -232.30743627 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1997.1 secs total energy = -232.30743742 Ry Harris-Foulkes estimate = -232.30743705 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 2.9 total cpu time spent up to now is 2004.6 secs total energy = -232.30743761 Ry Harris-Foulkes estimate = -232.30743742 Ry estimated scf accuracy < 6.0E-09 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 2.9 total cpu time spent up to now is 2012.0 secs total energy = -232.30743770 Ry Harris-Foulkes estimate = -232.30743761 Ry estimated scf accuracy < 3.0E-09 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-12, avg # of iterations = 7.0 total cpu time spent up to now is 2023.6 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.60992 eigenvalues: 0.672 0.761 0.761 0.791 0.819 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.398 0.602 0.000 0.000 0.000 0.602 0.398 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.791 -0.000 -0.000 0.000 0.000 -0.000 0.761 -0.000 0.000 0.000 -0.000 -0.000 0.761 0.000 0.000 0.000 0.000 0.000 0.819 -0.000 0.000 0.000 0.000 -0.000 0.672 atom 6 Tr[ns(na)] = 7.60992 eigenvalues: 0.672 0.761 0.761 0.791 0.819 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.375 0.625 0.000 0.000 0.000 0.625 0.375 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.791 -0.000 -0.000 0.000 0.000 -0.000 0.761 -0.000 0.000 0.000 -0.000 -0.000 0.761 0.000 0.000 0.000 0.000 0.000 0.819 -0.000 0.000 0.000 0.000 -0.000 0.672 N of occupied +U levels = 15.219846 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.7760 ev ! total energy = -232.30743779 Ry Harris-Foulkes estimate = -232.30743770 Ry estimated scf accuracy < 3.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.00061203 Ry hartree contribution = 56.65637240 Ry xc contribution = -52.20902952 Ry ewald contribution = -213.28938832 Ry Dispersion Correction = -0.46914260 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00436228 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00022910 atom 2 type 1 force = 0.00000000 0.00000000 -0.00022910 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 -0.00140997 atom 8 type 4 force = 0.00000000 0.00000000 0.00140997 Total force = 0.002020 Total SCF correction = 0.000463 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 40.03 0.00027219 0.00000000 0.00000000 40.04 0.00 0.00 0.00000000 0.00027219 0.00000000 0.00 40.04 0.00 0.00000000 0.00000000 0.00027196 0.00 0.00 40.01 number of scf cycles = 9 number of bfgs steps = 8 enthalpy old = -232.0758918390 Ry enthalpy new = -232.0759018149 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0035690578 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 851.55154 a.u.^3 ( 126.18692 Ang^3 ) density = 7.81996 g/cm^3 CELL_PARAMETERS (angstrom) 3.891836289 0.000000000 0.000000000 0.000000000 3.891836289 0.000000000 0.000000000 0.000000000 8.331154827 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139734472 Sm 0.750000000 0.750000000 0.860265528 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.650730369 As 0.750000000 0.750000000 0.349269631 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 54.00309, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 2040.1 secs per-process dynamical memory: 98.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.1 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61427 eigenvalues: 0.672 0.762 0.762 0.790 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.235 0.765 0.000 0.000 0.000 0.765 0.235 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.790 -0.000 -0.000 0.000 0.000 -0.000 0.762 -0.000 0.000 0.000 -0.000 -0.000 0.762 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.672 atom 6 Tr[ns(na)] = 7.61427 eigenvalues: 0.672 0.762 0.762 0.790 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.276 0.724 0.000 0.000 0.000 0.724 0.276 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.790 -0.000 -0.000 0.000 0.000 -0.000 0.762 -0.000 0.000 0.000 -0.000 -0.000 0.762 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.672 N of occupied +U levels = 15.228540 --- exit write_ns --- Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.96E-08, avg # of iterations = 1.9 total cpu time spent up to now is 2054.2 secs total energy = -232.30742875 Ry Harris-Foulkes estimate = -232.30478024 Ry estimated scf accuracy < 0.00003417 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2060.2 secs total energy = -232.30744239 Ry Harris-Foulkes estimate = -232.30743377 Ry estimated scf accuracy < 0.00017170 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2066.1 secs total energy = -232.30745273 Ry Harris-Foulkes estimate = -232.30744586 Ry estimated scf accuracy < 0.00001117 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2072.0 secs total energy = -232.30745625 Ry Harris-Foulkes estimate = -232.30745279 Ry estimated scf accuracy < 0.00000951 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2077.8 secs total energy = -232.30745787 Ry Harris-Foulkes estimate = -232.30745630 Ry estimated scf accuracy < 0.00001741 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2084.5 secs total energy = -232.30745884 Ry Harris-Foulkes estimate = -232.30745910 Ry estimated scf accuracy < 0.00000342 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.34E-09, avg # of iterations = 1.8 total cpu time spent up to now is 2090.9 secs total energy = -232.30745934 Ry Harris-Foulkes estimate = -232.30745911 Ry estimated scf accuracy < 0.00000138 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2096.9 secs total energy = -232.30745961 Ry Harris-Foulkes estimate = -232.30745939 Ry estimated scf accuracy < 0.00000040 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-10, avg # of iterations = 1.9 total cpu time spent up to now is 2103.4 secs total energy = -232.30745952 Ry Harris-Foulkes estimate = -232.30745964 Ry estimated scf accuracy < 0.00000044 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-10, avg # of iterations = 4.4 total cpu time spent up to now is 2115.3 secs total energy = -232.30745977 Ry Harris-Foulkes estimate = -232.30745975 Ry estimated scf accuracy < 0.00000056 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2121.1 secs total energy = -232.30745977 Ry Harris-Foulkes estimate = -232.30745978 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2127.0 secs total energy = -232.30745977 Ry Harris-Foulkes estimate = -232.30745978 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 5.2 total cpu time spent up to now is 2137.5 secs total energy = -232.30745979 Ry Harris-Foulkes estimate = -232.30745979 Ry estimated scf accuracy < 4.7E-09 Ry iteration # 14 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-12, avg # of iterations = 7.1 total cpu time spent up to now is 2153.7 secs total energy = -232.30745980 Ry Harris-Foulkes estimate = -232.30745980 Ry estimated scf accuracy < 6.5E-09 Ry iteration # 15 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-12, avg # of iterations = 3.7 total cpu time spent up to now is 2162.8 secs total energy = -232.30745980 Ry Harris-Foulkes estimate = -232.30745980 Ry estimated scf accuracy < 9.5E-09 Ry iteration # 16 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-12, avg # of iterations = 1.2 total cpu time spent up to now is 2168.8 secs total energy = -232.30745980 Ry Harris-Foulkes estimate = -232.30745980 Ry estimated scf accuracy < 5.6E-09 Ry iteration # 17 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-12, avg # of iterations = 2.8 total cpu time spent up to now is 2176.4 secs total energy = -232.30745980 Ry Harris-Foulkes estimate = -232.30745980 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-12, avg # of iterations = 1.8 total cpu time spent up to now is 2183.0 secs total energy = -232.30745980 Ry Harris-Foulkes estimate = -232.30745980 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.71E-12, avg # of iterations = 3.2 total cpu time spent up to now is 2191.7 secs total energy = -232.30745980 Ry Harris-Foulkes estimate = -232.30745980 Ry estimated scf accuracy < 2.9E-09 Ry iteration # 20 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-12, avg # of iterations = 6.2 total cpu time spent up to now is 2206.4 secs total energy = -232.30745980 Ry Harris-Foulkes estimate = -232.30745981 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-12, avg # of iterations = 3.1 total cpu time spent up to now is 2215.0 secs total energy = -232.30745980 Ry Harris-Foulkes estimate = -232.30745980 Ry estimated scf accuracy < 1.6E-09 Ry iteration # 22 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-12, avg # of iterations = 6.3 total cpu time spent up to now is 2229.8 secs total energy = -232.30745980 Ry Harris-Foulkes estimate = -232.30745980 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 23 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2236.7 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61113 eigenvalues: 0.672 0.762 0.762 0.790 0.819 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.448 0.552 0.000 0.000 0.000 0.552 0.448 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.790 -0.000 -0.000 0.000 0.000 -0.000 0.762 -0.000 0.000 0.000 -0.000 -0.000 0.762 0.000 0.000 0.000 0.000 0.000 0.819 -0.000 0.000 0.000 0.000 -0.000 0.672 atom 6 Tr[ns(na)] = 7.61113 eigenvalues: 0.672 0.762 0.762 0.790 0.819 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.448 0.552 0.000 0.000 0.000 0.552 0.448 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.790 -0.000 -0.000 0.000 0.000 -0.000 0.762 -0.000 0.000 0.000 -0.000 -0.000 0.762 0.000 0.000 0.000 0.000 0.000 0.819 -0.000 0.000 0.000 0.000 -0.000 0.672 N of occupied +U levels = 15.222270 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.7760 ev ! total energy = -232.30745980 Ry Harris-Foulkes estimate = -232.30745980 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.06668093 Ry hartree contribution = 56.68916056 Ry xc contribution = -52.21126899 Ry ewald contribution = -213.25379987 Ry Dispersion Correction = -0.46925035 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00437976 Ry convergence has been achieved in 23 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00018207 atom 2 type 1 force = 0.00000000 0.00000000 -0.00018207 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 -0.00087955 atom 8 type 4 force = 0.00000000 0.00000000 0.00087955 Total force = 0.001270 Total SCF correction = 0.000004 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 40.46 0.00027655 0.00000000 0.00000000 40.68 0.00 0.00 0.00000000 0.00027655 0.00000000 0.00 40.68 0.00 0.00000000 0.00000000 0.00027197 0.00 0.00 40.01 number of scf cycles = 10 number of bfgs steps = 9 enthalpy old = -232.0759018149 Ry enthalpy new = -232.0759105763 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0039268107 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 851.60663 a.u.^3 ( 126.19508 Ang^3 ) density = 7.81946 g/cm^3 CELL_PARAMETERS (angstrom) 3.892357921 0.000000000 0.000000000 0.000000000 3.892357921 0.000000000 0.000000000 0.000000000 8.329460811 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139783389 Sm 0.750000000 0.750000000 0.860216611 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.650480946 As 0.750000000 0.750000000 0.349519054 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 54.00349, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 2253.3 secs per-process dynamical memory: 101.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.1 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61898 eigenvalues: 0.672 0.764 0.764 0.789 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.636 0.364 0.000 0.000 0.000 0.364 0.636 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.789 -0.000 -0.000 0.000 0.000 -0.000 0.764 -0.000 0.000 0.000 -0.000 -0.000 0.764 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.672 atom 6 Tr[ns(na)] = 7.61898 eigenvalues: 0.672 0.764 0.764 0.789 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.274 0.726 0.000 0.000 0.000 0.726 0.274 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.789 -0.000 -0.000 0.000 0.000 -0.000 0.764 -0.000 0.000 0.000 -0.000 -0.000 0.764 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.672 N of occupied +U levels = 15.237967 --- exit write_ns --- total cpu time spent up to now is 2261.4 secs total energy = -232.30743461 Ry Harris-Foulkes estimate = -232.30444842 Ry estimated scf accuracy < 0.00014244 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2267.3 secs total energy = -232.30744744 Ry Harris-Foulkes estimate = -232.30745979 Ry estimated scf accuracy < 0.00094945 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2273.2 secs total energy = -232.30747135 Ry Harris-Foulkes estimate = -232.30746323 Ry estimated scf accuracy < 0.00001552 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2279.1 secs total energy = -232.30747633 Ry Harris-Foulkes estimate = -232.30747165 Ry estimated scf accuracy < 0.00000413 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.66E-09, avg # of iterations = 2.5 total cpu time spent up to now is 2286.2 secs total energy = -232.30747847 Ry Harris-Foulkes estimate = -232.30747664 Ry estimated scf accuracy < 0.00000374 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2292.1 secs total energy = -232.30747945 Ry Harris-Foulkes estimate = -232.30747857 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-10, avg # of iterations = 5.1 total cpu time spent up to now is 2305.8 secs total energy = -232.30748004 Ry Harris-Foulkes estimate = -232.30747961 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-10, avg # of iterations = 1.1 total cpu time spent up to now is 2311.8 secs total energy = -232.30748025 Ry Harris-Foulkes estimate = -232.30748004 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 2.4 total cpu time spent up to now is 2318.8 secs total energy = -232.30748036 Ry Harris-Foulkes estimate = -232.30748026 Ry estimated scf accuracy < 5.6E-09 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 6.2 total cpu time spent up to now is 2333.9 secs total energy = -232.30748042 Ry Harris-Foulkes estimate = -232.30748037 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2339.8 secs total energy = -232.30748044 Ry Harris-Foulkes estimate = -232.30748042 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.7 total cpu time spent up to now is 2349.5 secs total energy = -232.30748046 Ry Harris-Foulkes estimate = -232.30748044 Ry estimated scf accuracy < 3.6E-09 Ry iteration # 13 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.72E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2355.4 secs total energy = -232.30748046 Ry Harris-Foulkes estimate = -232.30748046 Ry estimated scf accuracy < 2.2E-09 Ry iteration # 14 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-12, avg # of iterations = 2.9 total cpu time spent up to now is 2362.9 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61258 eigenvalues: 0.672 0.763 0.763 0.788 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.324 0.676 0.000 0.000 0.000 0.676 0.324 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.788 -0.000 -0.000 0.000 0.000 -0.000 0.763 -0.000 0.000 0.000 -0.000 -0.000 0.763 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.672 atom 6 Tr[ns(na)] = 7.61258 eigenvalues: 0.672 0.763 0.763 0.788 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.410 0.590 0.000 0.000 0.000 0.590 0.410 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.788 -0.000 -0.000 0.000 0.000 -0.000 0.763 -0.000 0.000 0.000 -0.000 -0.000 0.763 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.672 N of occupied +U levels = 15.225163 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.7761 ev ! total energy = -232.30748047 Ry Harris-Foulkes estimate = -232.30748046 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.09580450 Ry hartree contribution = 56.70386220 Ry xc contribution = -52.21339473 Ry ewald contribution = -213.23727402 Ry Dispersion Correction = -0.46926581 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00439639 Ry convergence has been achieved in 14 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00056029 atom 2 type 1 force = 0.00000000 0.00000000 0.00056029 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 -0.00019767 atom 8 type 4 force = 0.00000000 0.00000000 0.00019767 Total force = 0.000840 Total SCF correction = 0.000182 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 40.70 0.00027896 0.00000000 0.00000000 41.04 0.00 0.00 0.00000000 0.00027896 0.00000000 0.00 41.04 0.00 0.00000000 0.00000000 0.00027216 0.00 0.00 40.04 number of scf cycles = 11 number of bfgs steps = 10 enthalpy old = -232.0759105763 Ry enthalpy new = -232.0759162625 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0024091695 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 851.81767 a.u.^3 ( 126.22635 Ang^3 ) density = 7.81752 g/cm^3 CELL_PARAMETERS (angstrom) 3.893441482 0.000000000 0.000000000 0.000000000 3.893441482 0.000000000 0.000000000 0.000000000 8.326888175 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139785882 Sm 0.750000000 0.750000000 0.860214118 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.650327890 As 0.750000000 0.750000000 0.349672110 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 54.01337, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 2379.4 secs per-process dynamical memory: 101.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61023 eigenvalues: 0.671 0.763 0.763 0.788 0.819 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.391 0.609 0.000 0.000 0.000 0.609 0.391 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.788 -0.000 -0.000 0.000 0.000 -0.000 0.763 -0.000 0.000 0.000 -0.000 -0.000 0.763 0.000 0.000 0.000 0.000 0.000 0.819 -0.000 0.000 0.000 0.000 -0.000 0.671 atom 6 Tr[ns(na)] = 7.61023 eigenvalues: 0.671 0.763 0.763 0.788 0.819 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.324 0.676 0.000 0.000 0.000 0.676 0.324 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.788 -0.000 -0.000 0.000 0.000 -0.000 0.763 -0.000 0.000 0.000 -0.000 -0.000 0.763 0.000 0.000 0.000 0.000 0.000 0.819 -0.000 0.000 0.000 0.000 -0.000 0.671 N of occupied +U levels = 15.220453 --- exit write_ns --- Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 2.8 total cpu time spent up to now is 2394.9 secs total energy = -232.30748596 Ry Harris-Foulkes estimate = -232.29609888 Ry estimated scf accuracy < 0.00002201 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 3.5 total cpu time spent up to now is 2405.7 secs total energy = -232.30752360 Ry Harris-Foulkes estimate = -232.30750879 Ry estimated scf accuracy < 0.00054761 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2411.6 secs total energy = -232.30753243 Ry Harris-Foulkes estimate = -232.30752515 Ry estimated scf accuracy < 0.00018206 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2417.5 secs total energy = -232.30753592 Ry Harris-Foulkes estimate = -232.30753309 Ry estimated scf accuracy < 0.00005968 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2423.4 secs total energy = -232.30753849 Ry Harris-Foulkes estimate = -232.30753673 Ry estimated scf accuracy < 0.00000886 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 2.7 total cpu time spent up to now is 2430.7 secs total energy = -232.30754057 Ry Harris-Foulkes estimate = -232.30753943 Ry estimated scf accuracy < 0.00000315 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.83E-09, avg # of iterations = 2.1 total cpu time spent up to now is 2437.4 secs total energy = -232.30754125 Ry Harris-Foulkes estimate = -232.30754071 Ry estimated scf accuracy < 0.00000199 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-09, avg # of iterations = 1.1 total cpu time spent up to now is 2443.4 secs total energy = -232.30754151 Ry Harris-Foulkes estimate = -232.30754129 Ry estimated scf accuracy < 0.00000133 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2449.3 secs total energy = -232.30754166 Ry Harris-Foulkes estimate = -232.30754154 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.04E-10, avg # of iterations = 2.1 total cpu time spent up to now is 2456.0 secs total energy = -232.30754175 Ry Harris-Foulkes estimate = -232.30754168 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 5.3 total cpu time spent up to now is 2466.2 secs total energy = -232.30754181 Ry Harris-Foulkes estimate = -232.30754177 Ry estimated scf accuracy < 3.8E-09 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-12, avg # of iterations = 8.5 total cpu time spent up to now is 2484.4 secs total energy = -232.30754184 Ry Harris-Foulkes estimate = -232.30754182 Ry estimated scf accuracy < 5.5E-09 Ry iteration # 13 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2490.3 secs total energy = -232.30754184 Ry Harris-Foulkes estimate = -232.30754184 Ry estimated scf accuracy < 6.5E-09 Ry iteration # 14 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-12, avg # of iterations = 1.9 total cpu time spent up to now is 2496.9 secs total energy = -232.30754185 Ry Harris-Foulkes estimate = -232.30754184 Ry estimated scf accuracy < 3.1E-09 Ry iteration # 15 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-12, avg # of iterations = 2.2 total cpu time spent up to now is 2504.3 secs total energy = -232.30754185 Ry Harris-Foulkes estimate = -232.30754185 Ry estimated scf accuracy < 6.0E-09 Ry iteration # 16 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-12, avg # of iterations = 5.2 total cpu time spent up to now is 2516.2 secs total energy = -232.30754185 Ry Harris-Foulkes estimate = -232.30754185 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 17 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.30E-12, avg # of iterations = 1.8 total cpu time spent up to now is 2522.7 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61330 eigenvalues: 0.671 0.764 0.764 0.787 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.253 0.747 0.000 0.000 0.000 0.747 0.253 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.787 -0.000 -0.000 0.000 0.000 -0.000 0.764 -0.000 0.000 0.000 -0.000 -0.000 0.764 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.671 atom 6 Tr[ns(na)] = 7.61330 eigenvalues: 0.671 0.764 0.764 0.787 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.325 0.675 0.000 0.000 0.000 0.675 0.325 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.787 -0.000 -0.000 0.000 0.000 -0.000 0.764 -0.000 0.000 0.000 -0.000 -0.000 0.764 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.671 N of occupied +U levels = 15.226597 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.7738 ev ! total energy = -232.30754185 Ry Harris-Foulkes estimate = -232.30754185 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.12286681 Ry hartree contribution = 56.71233378 Ry xc contribution = -52.21393683 Ry ewald contribution = -213.21829286 Ry Dispersion Correction = -0.46918241 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00440328 Ry convergence has been achieved in 17 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00059389 atom 2 type 1 force = 0.00000000 0.00000000 0.00059389 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 -0.00008472 atom 8 type 4 force = 0.00000000 0.00000000 0.00008472 Total force = 0.000848 Total SCF correction = 0.000041 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 40.54 0.00027777 0.00000000 0.00000000 40.86 0.00 0.00 0.00000000 0.00027777 0.00000000 0.00 40.86 0.00 0.00000000 0.00000000 0.00027126 0.00 0.00 39.90 number of scf cycles = 12 number of bfgs steps = 11 enthalpy old = -232.0759162625 Ry enthalpy new = -232.0759202608 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0036126381 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 852.04687 a.u.^3 ( 126.26032 Ang^3 ) density = 7.81542 g/cm^3 CELL_PARAMETERS (angstrom) 3.895170816 0.000000000 0.000000000 0.000000000 3.895170816 0.000000000 0.000000000 0.000000000 8.321734656 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139787212 Sm 0.750000000 0.750000000 0.860212788 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.650132880 As 0.750000000 0.750000000 0.349867120 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 54.01452, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 2539.3 secs per-process dynamical memory: 102.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61263 eigenvalues: 0.671 0.764 0.764 0.787 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.419 0.581 0.000 0.000 0.000 0.581 0.419 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.787 -0.000 -0.000 0.000 0.000 -0.000 0.764 -0.000 0.000 0.000 -0.000 -0.000 0.764 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.671 atom 6 Tr[ns(na)] = 7.61263 eigenvalues: 0.671 0.764 0.764 0.787 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.187 0.813 0.000 0.000 0.000 0.813 0.187 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.787 -0.000 -0.000 0.000 0.000 -0.000 0.764 -0.000 0.000 0.000 -0.000 -0.000 0.764 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.671 N of occupied +U levels = 15.225252 --- exit write_ns --- Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.97E-08, avg # of iterations = 3.1 total cpu time spent up to now is 2555.8 secs total energy = -232.30747584 Ry Harris-Foulkes estimate = -232.29503225 Ry estimated scf accuracy < 0.00002225 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 3.7 total cpu time spent up to now is 2566.7 secs total energy = -232.30755432 Ry Harris-Foulkes estimate = -232.30749685 Ry estimated scf accuracy < 0.00032645 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2572.6 secs total energy = -232.30758112 Ry Harris-Foulkes estimate = -232.30755476 Ry estimated scf accuracy < 0.00018940 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2578.5 secs total energy = -232.30759243 Ry Harris-Foulkes estimate = -232.30758167 Ry estimated scf accuracy < 0.00008108 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 1.3 total cpu time spent up to now is 2584.5 secs total energy = -232.30760091 Ry Harris-Foulkes estimate = -232.30759420 Ry estimated scf accuracy < 0.00000389 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 3.6 total cpu time spent up to now is 2593.7 secs total energy = -232.30760526 Ry Harris-Foulkes estimate = -232.30760197 Ry estimated scf accuracy < 0.00000614 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2599.7 secs total energy = -232.30760655 Ry Harris-Foulkes estimate = -232.30760531 Ry estimated scf accuracy < 0.00000462 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 1.1 total cpu time spent up to now is 2605.7 secs total energy = -232.30760757 Ry Harris-Foulkes estimate = -232.30760675 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 7.4 total cpu time spent up to now is 2622.3 secs total energy = -232.30760806 Ry Harris-Foulkes estimate = -232.30760766 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2628.2 secs total energy = -232.30760824 Ry Harris-Foulkes estimate = -232.30760806 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 1.9 total cpu time spent up to now is 2634.8 secs total energy = -232.30760834 Ry Harris-Foulkes estimate = -232.30760824 Ry estimated scf accuracy < 8.6E-09 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 5.9 total cpu time spent up to now is 2650.1 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61429 eigenvalues: 0.671 0.765 0.765 0.786 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.326 0.674 0.000 0.000 0.000 0.674 0.326 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.786 -0.000 -0.000 0.000 0.000 -0.000 0.765 -0.000 0.000 0.000 -0.000 -0.000 0.765 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.671 atom 6 Tr[ns(na)] = 7.61429 eigenvalues: 0.671 0.765 0.765 0.786 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.454 0.546 0.000 0.000 0.000 0.546 0.454 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.786 -0.000 -0.000 0.000 0.000 -0.000 0.765 -0.000 0.000 0.000 -0.000 -0.000 0.765 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.671 N of occupied +U levels = 15.228577 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.7717 ev ! total energy = -232.30760843 Ry Harris-Foulkes estimate = -232.30760834 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.13627160 Ry hartree contribution = 56.71416677 Ry xc contribution = -52.21482336 Ry ewald contribution = -213.20604527 Ry Dispersion Correction = -0.46904497 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00440999 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00061250 atom 2 type 1 force = 0.00000000 0.00000000 0.00061250 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 0.00018743 atom 8 type 4 force = 0.00000000 0.00000000 -0.00018743 Total force = 0.000906 Total SCF correction = 0.000334 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 40.39 0.00027620 0.00000000 0.00000000 40.63 0.00 0.00 0.00000000 0.00027620 0.00000000 0.00 40.63 0.00 0.00000000 0.00000000 0.00027124 0.00 0.00 39.90 number of scf cycles = 13 number of bfgs steps = 12 enthalpy old = -232.0759202608 Ry enthalpy new = -232.0759245184 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0044331053 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 852.30557 a.u.^3 ( 126.29865 Ang^3 ) density = 7.81305 g/cm^3 CELL_PARAMETERS (angstrom) 3.897242088 0.000000000 0.000000000 0.000000000 3.897242088 0.000000000 0.000000000 0.000000000 8.315415484 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139763577 Sm 0.750000000 0.750000000 0.860236423 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.650013994 As 0.750000000 0.750000000 0.349986006 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 54.01639, renormalised to 54.00000 Atomic wfc used for LDA+U Projector are NOT orthogonalized total cpu time spent up to now is 2666.5 secs per-process dynamical memory: 103.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.1 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61100 eigenvalues: 0.670 0.765 0.765 0.785 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.326 0.674 0.000 0.000 0.000 0.674 0.326 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.785 -0.000 -0.000 0.000 0.000 -0.000 0.765 -0.000 0.000 0.000 -0.000 -0.000 0.765 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.670 atom 6 Tr[ns(na)] = 7.61100 eigenvalues: 0.670 0.765 0.765 0.785 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.370 0.630 0.000 0.000 0.000 0.630 0.370 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.785 -0.000 -0.000 0.000 0.000 -0.000 0.765 -0.000 0.000 0.000 -0.000 -0.000 0.765 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.670 N of occupied +U levels = 15.222003 --- exit write_ns --- Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 2.6 total cpu time spent up to now is 2682.2 secs total energy = -232.30749015 Ry Harris-Foulkes estimate = -232.29341841 Ry estimated scf accuracy < 0.00003375 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 3.5 total cpu time spent up to now is 2692.5 secs total energy = -232.30760074 Ry Harris-Foulkes estimate = -232.30752428 Ry estimated scf accuracy < 0.00081259 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2698.4 secs total energy = -232.30764093 Ry Harris-Foulkes estimate = -232.30760312 Ry estimated scf accuracy < 0.00026534 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2704.3 secs total energy = -232.30765961 Ry Harris-Foulkes estimate = -232.30764196 Ry estimated scf accuracy < 0.00008363 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 1.1 total cpu time spent up to now is 2710.2 secs total energy = -232.30767138 Ry Harris-Foulkes estimate = -232.30766145 Ry estimated scf accuracy < 0.00000381 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-09, avg # of iterations = 3.8 total cpu time spent up to now is 2720.1 secs total energy = -232.30767750 Ry Harris-Foulkes estimate = -232.30767264 Ry estimated scf accuracy < 0.00000522 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2725.9 secs total energy = -232.30767944 Ry Harris-Foulkes estimate = -232.30767754 Ry estimated scf accuracy < 0.00000495 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2731.8 secs total energy = -232.30768073 Ry Harris-Foulkes estimate = -232.30767961 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 5.8 total cpu time spent up to now is 2746.9 secs total energy = -232.30768146 Ry Harris-Foulkes estimate = -232.30768088 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2752.7 secs total energy = -232.30768172 Ry Harris-Foulkes estimate = -232.30768146 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2758.6 secs total energy = -232.30768186 Ry Harris-Foulkes estimate = -232.30768173 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-11, avg # of iterations = 1.9 total cpu time spent up to now is 2765.2 secs total energy = -232.30768193 Ry Harris-Foulkes estimate = -232.30768186 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 6.3 total cpu time spent up to now is 2777.0 secs total energy = -232.30768196 Ry Harris-Foulkes estimate = -232.30768193 Ry estimated scf accuracy < 1.7E-09 Ry iteration # 14 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-12, avg # of iterations = 5.0 total cpu time spent up to now is 2788.0 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.61485 eigenvalues: 0.670 0.766 0.766 0.784 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.494 0.506 0.000 0.000 0.000 0.506 0.494 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.784 -0.000 -0.000 0.000 0.000 -0.000 0.766 -0.000 0.000 0.000 -0.000 -0.000 0.766 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.670 atom 6 Tr[ns(na)] = 7.61485 eigenvalues: 0.670 0.766 0.766 0.784 0.820 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.492 0.508 0.000 0.000 0.000 0.508 0.492 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.784 -0.000 -0.000 0.000 0.000 -0.000 0.766 -0.000 0.000 0.000 -0.000 -0.000 0.766 0.000 0.000 0.000 0.000 0.000 0.820 -0.000 0.000 0.000 0.000 -0.000 0.670 N of occupied +U levels = 15.229704 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.7691 ev ! total energy = -232.30768199 Ry Harris-Foulkes estimate = -232.30768196 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.13137527 Ry hartree contribution = 56.70568249 Ry xc contribution = -52.21483538 Ry ewald contribution = -213.20271481 Ry Dispersion Correction = -0.46884784 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00440881 Ry convergence has been achieved in 14 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00051072 atom 2 type 1 force = 0.00000000 0.00000000 0.00051072 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 -0.00003536 atom 8 type 4 force = 0.00000000 0.00000000 0.00003536 Total force = 0.000724 Total SCF correction = 0.000317 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 40.05 0.00027271 0.00000000 0.00000000 40.12 0.00 0.00 0.00000000 0.00027271 0.00000000 0.00 40.12 0.00 0.00000000 0.00000000 0.00027137 0.00 0.00 39.92 bfgs converged in 14 scf cycles and 13 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) End of BFGS Geometry Optimization Final enthalpy = -232.0759277344 Ry Begin final coordinates new unit-cell volume = 852.30557 a.u.^3 ( 126.29865 Ang^3 ) density = 7.81305 g/cm^3 CELL_PARAMETERS (angstrom) 3.897242088 0.000000000 0.000000000 0.000000000 3.897242088 0.000000000 0.000000000 0.000000000 8.315415484 ATOMIC_POSITIONS (crystal) Sm 0.250000000 0.250000000 0.139763577 Sm 0.750000000 0.750000000 0.860236423 O 0.750000000 0.250000000 0.000000000 O 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.500000000 Fe 0.250000000 0.750000000 0.500000000 As 0.250000000 0.250000000 0.650013994 As 0.750000000 0.750000000 0.349986006 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 172 68 19 16284 4114 621 Max 173 69 20 16289 4123 628 Sum 3457 1369 385 325741 82337 12487 bravais-lattice index = 0 lattice parameter (alat) = 7.4455 a.u. unit-cell volume = 852.3056 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 54.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 800.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.3000 number of iterations used = 8 local-TF mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 7.445521 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.989148 0.000000 0.000000 ) a(2) = ( 0.000000 0.989148 0.000000 ) a(3) = ( 0.000000 0.000000 2.110512 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.010971 0.000000 0.000000 ) b(2) = ( 0.000000 1.010971 0.000000 ) b(3) = ( 0.000000 0.000000 0.473819 ) PseudoPot. # 1 for Sm read from file: /work/scratch/gkogkosi/SmOFeAs/pseudo/Sm.pbe-mt_fhi.UPF MD5 check sum: 31ea2c3ee2b46182f8462277a7a5b16e Pseudo is Norm-conserving, Zval = 8.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 557 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 PseudoPot. # 2 for O read from file: /work/scratch/gkogkosi/SmOFeAs/pseudo/O.pbe-mt_fhi.UPF MD5 check sum: 2ddb684ddb3c5d7407f47e9cdd68296a Pseudo is Norm-conserving, Zval = 6.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 473 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 PseudoPot. # 3 for Fe read from file: /work/scratch/gkogkosi/SmOFeAs/pseudo/Fe.pbe-mt_fhi.UPF MD5 check sum: 06048f53d8b58a2e4e2ec1670f520e61 Pseudo is Norm-conserving, Zval = 8.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 521 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 4 for As read from file: /work/scratch/gkogkosi/SmOFeAs/pseudo/As.pbe-mt_fhi.UPF MD5 check sum: 9c0f5dd9d369d21dd57660ed5a27ee1c Pseudo is Norm-conserving, Zval = 5.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 531 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Sm 8.00 150.36000 Sm( 1.00) O 6.00 15.99900 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) As 5.00 74.92160 As( 1.00) Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe 2 0.0000 0.0000 0.0000 0.0000 16 Sym. Ops., with inversion, found (12 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Sm tau( 1) = ( 0.2472869 0.2472869 0.2949726 ) 2 Sm tau( 2) = ( 0.7418608 0.7418608 1.8155389 ) 3 O tau( 3) = ( 0.7418608 0.2472869 0.0000000 ) 4 O tau( 4) = ( 0.2472869 0.7418608 0.0000000 ) 5 Fe tau( 5) = ( 0.7418608 0.2472869 1.0552558 ) 6 Fe tau( 6) = ( 0.2472869 0.7418608 1.0552558 ) 7 As tau( 7) = ( 0.2472869 0.2472869 1.3718620 ) 8 As tau( 8) = ( 0.7418608 0.7418608 0.7386495 ) number of k points= 112 Marzari-Vanderbilt smearing, width (Ry)= 0.0110 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 325741 G-vectors FFT dimensions: ( 72, 72, 144) Smooth grid: 82337 G-vectors FFT dimensions: ( 45, 45, 90) Estimated max dynamical RAM per process > 46.04MB Estimated total allocated dynamical RAM > 920.72MB Initial potential from superposition of free atoms starting charge 53.98479, renormalised to 54.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 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: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 6 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 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: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 N of occupied +U levels = 12.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 128 randomized atomic wfcs Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save total cpu time spent up to now is 2813.9 secs per-process dynamical memory: 100.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 32.8 --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 9.79284 eigenvalues: 0.969 0.978 0.978 0.985 0.987 eigenvectors: 0.000 0.000 0.000 0.000 1.000 0.000 0.274 0.726 0.000 0.000 0.000 0.726 0.274 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.987 -0.000 -0.000 0.000 0.000 -0.000 0.978 -0.000 0.000 0.000 -0.000 -0.000 0.978 0.000 0.000 0.000 0.000 0.000 0.969 -0.000 0.000 0.000 0.000 -0.000 0.985 atom 6 Tr[ns(na)] = 9.79284 eigenvalues: 0.969 0.978 0.978 0.985 0.987 eigenvectors: 0.000 0.000 0.000 0.000 1.000 0.000 0.417 0.583 0.000 0.000 0.000 0.583 0.417 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 occupations: 0.987 -0.000 -0.000 0.000 0.000 -0.000 0.978 -0.000 0.000 0.000 -0.000 -0.000 0.978 0.000 0.000 0.000 0.000 0.000 0.969 -0.000 0.000 0.000 0.000 -0.000 0.985 N of occupied +U levels = 19.585671 --- exit write_ns --- negative rho (up, down): 1.706E-04 0.000E+00 total cpu time spent up to now is 2870.7 secs total energy = -228.94361038 Ry Harris-Foulkes estimate = -234.76958040 Ry estimated scf accuracy < 48.41816920 Ry iteration # 2 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 1.555E-07 0.000E+00 total cpu time spent up to now is 2880.7 secs total energy = -231.44463884 Ry Harris-Foulkes estimate = -231.90007253 Ry estimated scf accuracy < 5.60297175 Ry iteration # 3 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.3 total cpu time spent up to now is 2886.7 secs total energy = -231.46532753 Ry Harris-Foulkes estimate = -231.62324788 Ry estimated scf accuracy < 1.44442675 Ry iteration # 4 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 1.6 total cpu time spent up to now is 2892.9 secs total energy = -231.48258340 Ry Harris-Foulkes estimate = -231.56223697 Ry estimated scf accuracy < 0.30205676 Ry iteration # 5 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.59E-04, avg # of iterations = 10.0 total cpu time spent up to now is 2913.0 secs total energy = -231.11046151 Ry Harris-Foulkes estimate = -231.98731684 Ry estimated scf accuracy < 20.78496555 Ry iteration # 6 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.59E-04, avg # of iterations = 8.1 total cpu time spent up to now is 2928.4 secs total energy = -231.86911719 Ry Harris-Foulkes estimate = -231.87772465 Ry estimated scf accuracy < 2.62817174 Ry iteration # 7 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.1 total cpu time spent up to now is 2934.3 secs total energy = -231.86670762 Ry Harris-Foulkes estimate = -231.87113413 Ry estimated scf accuracy < 2.41547513 Ry iteration # 8 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2940.0 secs total energy = -231.90619909 Ry Harris-Foulkes estimate = -231.87548062 Ry estimated scf accuracy < 1.55300665 Ry iteration # 9 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 2.5 total cpu time spent up to now is 2947.0 secs total energy = -231.99004499 Ry Harris-Foulkes estimate = -231.93198778 Ry estimated scf accuracy < 0.45383934 Ry iteration # 10 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 8.4 total cpu time spent up to now is 2961.4 secs total energy = -232.16305420 Ry Harris-Foulkes estimate = -232.19232731 Ry estimated scf accuracy < 6.99157523 Ry iteration # 11 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.5 total cpu time spent up to now is 2967.6 secs total energy = -232.20118516 Ry Harris-Foulkes estimate = -232.19438004 Ry estimated scf accuracy < 2.04840402 Ry iteration # 12 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.0 negative rho (up, down): 1.361E-03 0.000E+00 total cpu time spent up to now is 2973.3 secs total energy = -232.21788030 Ry Harris-Foulkes estimate = -232.20317603 Ry estimated scf accuracy < 1.81530877 Ry iteration # 13 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.7 total cpu time spent up to now is 2979.8 secs total energy = -232.24003116 Ry Harris-Foulkes estimate = -232.24451868 Ry estimated scf accuracy < 5.82802602 Ry iteration # 14 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.2 total cpu time spent up to now is 2985.6 secs total energy = -232.21278667 Ry Harris-Foulkes estimate = -232.24243907 Ry estimated scf accuracy < 4.95957997 Ry iteration # 15 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.1 total cpu time spent up to now is 2991.5 secs total energy = -232.18205681 Ry Harris-Foulkes estimate = -232.22837906 Ry estimated scf accuracy < 2.41358631 Ry iteration # 16 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2997.3 secs total energy = -232.15653903 Ry Harris-Foulkes estimate = -232.18780835 Ry estimated scf accuracy < 1.61157265 Ry iteration # 17 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.0 negative rho (up, down): 4.691E-07 0.000E+00 total cpu time spent up to now is 3003.1 secs total energy = -232.22195309 Ry Harris-Foulkes estimate = -232.16494950 Ry estimated scf accuracy < 0.87385876 Ry iteration # 18 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.0 negative rho (up, down): 5.838E-02 0.000E+00 total cpu time spent up to now is 3008.9 secs total energy = -232.12800896 Ry Harris-Foulkes estimate = -232.24372828 Ry estimated scf accuracy < 2.21632576 Ry iteration # 19 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.4 negative rho (up, down): 1.900E-06 0.000E+00 total cpu time spent up to now is 3014.9 secs total energy = -232.14863354 Ry Harris-Foulkes estimate = -232.15368907 Ry estimated scf accuracy < 0.49266350 Ry iteration # 20 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.0 negative rho (up, down): 1.108E-02 0.000E+00 total cpu time spent up to now is 3020.6 secs total energy = -232.15451624 Ry Harris-Foulkes estimate = -232.16301456 Ry estimated scf accuracy < 0.95698659 Ry iteration # 21 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.0 negative rho (up, down): 4.450E-07 0.000E+00 total cpu time spent up to now is 3026.4 secs total energy = -232.14754869 Ry Harris-Foulkes estimate = -232.15830447 Ry estimated scf accuracy < 0.45778431 Ry iteration # 22 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 1.0 negative rho (up, down): 5.020E-07 0.000E+00 total cpu time spent up to now is 3032.1 secs total energy = -232.14262461 Ry Harris-Foulkes estimate = -232.15277442 Ry estimated scf accuracy < 0.15958774 Ry iteration # 23 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 2.0 negative rho (up, down): 1.162E-06 0.000E+00 total cpu time spent up to now is 3038.7 secs total energy = -232.14746877 Ry Harris-Foulkes estimate = -232.15832592 Ry estimated scf accuracy < 0.11031544 Ry iteration # 24 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 1.9 negative rho (up, down): 2.577E-05 0.000E+00 total cpu time spent up to now is 3045.2 secs total energy = -232.15128369 Ry Harris-Foulkes estimate = -232.15228486 Ry estimated scf accuracy < 0.01924275 Ry iteration # 25 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-05, avg # of iterations = 8.2 negative rho (up, down): 2.038E-05 0.000E+00 total cpu time spent up to now is 3060.1 secs total energy = -232.15697065 Ry Harris-Foulkes estimate = -232.16149835 Ry estimated scf accuracy < 0.19118449 Ry iteration # 26 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-05, avg # of iterations = 1.1 total cpu time spent up to now is 3065.8 secs total energy = -232.14804959 Ry Harris-Foulkes estimate = -232.15764116 Ry estimated scf accuracy < 0.11608406 Ry iteration # 27 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-05, avg # of iterations = 2.7 total cpu time spent up to now is 3073.0 secs total energy = -232.15105163 Ry Harris-Foulkes estimate = -232.15181739 Ry estimated scf accuracy < 0.00472123 Ry iteration # 28 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.74E-06, avg # of iterations = 5.6 total cpu time spent up to now is 3083.7 secs total energy = -232.15115447 Ry Harris-Foulkes estimate = -232.15249529 Ry estimated scf accuracy < 0.00268638 Ry iteration # 29 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-06, avg # of iterations = 3.3 total cpu time spent up to now is 3091.5 secs total energy = -232.15230750 Ry Harris-Foulkes estimate = -232.15230400 Ry estimated scf accuracy < 0.00079699 Ry iteration # 30 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.48E-06, avg # of iterations = 6.1 total cpu time spent up to now is 3102.6 secs total energy = -232.15248719 Ry Harris-Foulkes estimate = -232.15266990 Ry estimated scf accuracy < 0.00072523 Ry iteration # 31 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 1.1 total cpu time spent up to now is 3108.4 secs total energy = -232.15252647 Ry Harris-Foulkes estimate = -232.15258969 Ry estimated scf accuracy < 0.00064004 Ry iteration # 32 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 1.3 negative rho (up, down): 2.879E-08 0.000E+00 total cpu time spent up to now is 3114.3 secs total energy = -232.15230731 Ry Harris-Foulkes estimate = -232.15256190 Ry estimated scf accuracy < 0.00036369 Ry iteration # 33 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.73E-07, avg # of iterations = 4.6 total cpu time spent up to now is 3124.6 secs total energy = -232.15234520 Ry Harris-Foulkes estimate = -232.15272082 Ry estimated scf accuracy < 0.00188756 Ry iteration # 34 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 2.8 total cpu time spent up to now is 3131.7 secs total energy = -232.15256594 Ry Harris-Foulkes estimate = -232.15259866 Ry estimated scf accuracy < 0.00009452 Ry iteration # 35 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 4.4 total cpu time spent up to now is 3141.0 secs total energy = -232.15260024 Ry Harris-Foulkes estimate = -232.15260873 Ry estimated scf accuracy < 0.00017340 Ry iteration # 36 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3146.7 secs total energy = -232.15259829 Ry Harris-Foulkes estimate = -232.15260575 Ry estimated scf accuracy < 0.00004539 Ry iteration # 37 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.41E-08, avg # of iterations = 3.3 total cpu time spent up to now is 3154.5 secs total energy = -232.15260395 Ry Harris-Foulkes estimate = -232.15260422 Ry estimated scf accuracy < 0.00000190 Ry iteration # 38 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.52E-09, avg # of iterations = 7.2 total cpu time spent up to now is 3170.7 secs total energy = -232.15260787 Ry Harris-Foulkes estimate = -232.15260831 Ry estimated scf accuracy < 0.00000264 Ry iteration # 39 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3176.4 secs total energy = -232.15260749 Ry Harris-Foulkes estimate = -232.15260800 Ry estimated scf accuracy < 0.00000308 Ry iteration # 40 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 3.2 total cpu time spent up to now is 3184.4 secs total energy = -232.15260779 Ry Harris-Foulkes estimate = -232.15260780 Ry estimated scf accuracy < 0.00000035 Ry iteration # 41 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.45E-10, avg # of iterations = 5.5 total cpu time spent up to now is 3197.2 secs total energy = -232.15260786 Ry Harris-Foulkes estimate = -232.15260798 Ry estimated scf accuracy < 0.00000105 Ry iteration # 42 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.45E-10, avg # of iterations = 2.1 total cpu time spent up to now is 3204.1 secs total energy = -232.15260787 Ry Harris-Foulkes estimate = -232.15260790 Ry estimated scf accuracy < 0.00000020 Ry iteration # 43 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-10, avg # of iterations = 1.7 total cpu time spent up to now is 3210.3 secs total energy = -232.15260786 Ry Harris-Foulkes estimate = -232.15260788 Ry estimated scf accuracy < 0.00000012 Ry iteration # 44 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 4.3 total cpu time spent up to now is 3218.8 secs total energy = -232.15260788 Ry Harris-Foulkes estimate = -232.15260788 Ry estimated scf accuracy < 0.00000002 Ry iteration # 45 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-11, avg # of iterations = 5.7 total cpu time spent up to now is 3232.0 secs total energy = -232.15260789 Ry Harris-Foulkes estimate = -232.15260789 Ry estimated scf accuracy < 5.0E-09 Ry iteration # 46 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.31E-12, avg # of iterations = 2.2 total cpu time spent up to now is 3238.9 secs total energy = -232.15260789 Ry Harris-Foulkes estimate = -232.15260789 Ry estimated scf accuracy < 6.2E-09 Ry iteration # 47 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.31E-12, avg # of iterations = 3.6 total cpu time spent up to now is 3247.3 secs total energy = -232.15260789 Ry Harris-Foulkes estimate = -232.15260789 Ry estimated scf accuracy < 8.5E-09 Ry iteration # 48 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.31E-12, avg # of iterations = 3.9 total cpu time spent up to now is 3257.0 secs total energy = -232.15260789 Ry Harris-Foulkes estimate = -232.15260789 Ry estimated scf accuracy < 2.3E-09 Ry iteration # 49 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.26E-12, avg # of iterations = 1.1 total cpu time spent up to now is 3262.8 secs total energy = -232.15260789 Ry Harris-Foulkes estimate = -232.15260789 Ry estimated scf accuracy < 1.9E-09 Ry iteration # 50 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-12, avg # of iterations = 1.1 total cpu time spent up to now is 3268.6 secs total energy = -232.15260789 Ry Harris-Foulkes estimate = -232.15260789 Ry estimated scf accuracy < 1.8E-09 Ry iteration # 51 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-12, avg # of iterations = 1.0 total cpu time spent up to now is 3274.3 secs total energy = -232.15260789 Ry Harris-Foulkes estimate = -232.15260789 Ry estimated scf accuracy < 1.6E-09 Ry iteration # 52 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-12, avg # of iterations = 1.0 total cpu time spent up to now is 3280.0 secs total energy = -232.15260789 Ry Harris-Foulkes estimate = -232.15260789 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 53 ecut= 80.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-12, avg # of iterations = 1.0 total cpu time spent up to now is 3285.7 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 3) = 0.00000001 alpha( 3) = 0.00000000 atom 5 Tr[ns(na)] = 7.60455 eigenvalues: 0.671 0.768 0.768 0.771 0.825 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.272 0.728 0.000 0.000 0.000 0.728 0.272 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.771 -0.000 -0.000 0.000 0.000 -0.000 0.768 -0.000 0.000 0.000 -0.000 -0.000 0.768 0.000 0.000 0.000 0.000 0.000 0.825 -0.000 0.000 0.000 0.000 -0.000 0.671 atom 6 Tr[ns(na)] = 7.60455 eigenvalues: 0.671 0.768 0.768 0.771 0.825 eigenvectors: 0.000 0.000 0.000 1.000 0.000 0.000 0.285 0.715 0.000 0.000 0.000 0.715 0.285 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 occupations: 0.771 -0.000 -0.000 0.000 0.000 -0.000 0.768 -0.000 0.000 0.000 -0.000 -0.000 0.768 0.000 0.000 0.000 0.000 0.000 0.825 -0.000 0.000 0.000 0.000 -0.000 0.671 N of occupied +U levels = 15.209104 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 9.9013 ev ! total energy = -232.15260789 Ry Harris-Foulkes estimate = -232.15260789 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -22.74050667 Ry hartree contribution = 56.28300877 Ry xc contribution = -52.02626061 Ry ewald contribution = -213.20271481 Ry Dispersion Correction = -0.46884784 Ry Hubbard energy = 0.00000000 Ry smearing contrib. (-TS) = 0.00271328 Ry convergence has been achieved in 53 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.09257246 atom 2 type 1 force = 0.00000000 0.00000000 -0.09257246 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 atom 6 type 3 force = 0.00000000 0.00000000 0.00000000 atom 7 type 4 force = 0.00000000 0.00000000 -0.00114568 atom 8 type 4 force = 0.00000000 0.00000000 0.00114568 Total force = 0.130927 Total SCF correction = 0.000037 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 15.98 0.00009730 0.00000000 0.00000000 14.31 0.00 0.00 0.00000000 0.00009730 0.00000000 0.00 14.31 0.00 0.00000000 0.00000000 0.00013136 0.00 0.00 19.32 Writing output data file Smr-Fer3.65-c6525-hub-p40-k6-SmOFeAs.save init_run : 20.42s CPU 20.68s WALL ( 2 calls) electrons : 3015.12s CPU 3033.57s WALL ( 15 calls) update_pot : 12.25s CPU 12.41s WALL ( 13 calls) forces : 44.22s CPU 45.60s WALL ( 15 calls) stress : 188.41s CPU 192.21s WALL ( 15 calls) Called by init_run: wfcinit : 18.53s CPU 18.70s WALL ( 2 calls) potinit : 0.52s CPU 0.53s WALL ( 2 calls) Called by electrons: c_bands : 2705.65s CPU 2720.95s WALL ( 351 calls) sum_band : 290.54s CPU 292.72s WALL ( 351 calls) v_of_rho : 10.11s CPU 10.18s WALL ( 360 calls) mix_rho : 6.55s CPU 6.70s WALL ( 351 calls) Called by c_bands: init_us_2 : 41.89s CPU 43.22s WALL ( 100688 calls) cegterg : 2589.82s CPU 2602.30s WALL ( 39426 calls) Called by sum_band: Called by *egterg: h_psi : 1469.58s CPU 1473.58s WALL ( 154690 calls) g_psi : 7.14s CPU 7.76s WALL ( 115040 calls) cdiaghg : 761.01s CPU 735.73s WALL ( 152263 calls) Called by h_psi: h_psi:pot : 1401.63s CPU 1412.13s WALL ( 154690 calls) h_psi:calbec : 204.81s CPU 163.89s WALL ( 154690 calls) vloc_psi : 1136.01s CPU 1145.58s WALL ( 154690 calls) add_vuspsi : 60.17s CPU 101.84s WALL ( 154690 calls) vhpsi : 56.45s CPU 49.51s WALL ( 154690 calls) General routines calbec : 390.71s CPU 327.10s WALL ( 891332 calls) fft : 6.31s CPU 6.34s WALL ( 5131 calls) ffts : 2.96s CPU 2.89s WALL ( 10411 calls) fftw : 1149.95s CPU 1154.28s WALL ( 7508544 calls) interpolate : 1.14s CPU 1.19s WALL ( 711 calls) davcio : 0.03s CPU 3.82s WALL ( 448 calls) Parallel routines fft_scatter : 474.10s CPU 452.21s WALL ( 7524086 calls) Hubbard U routines new_ns : 10.38s CPU 10.43s WALL ( 351 calls) vhpsi : 56.45s CPU 49.51s WALL ( 154690 calls) force_hub : 26.57s CPU 27.63s WALL ( 15 calls) stres_hub : 157.61s CPU 160.78s WALL ( 15 calls) PWSCF : 54m52.18s CPU 55m21.97s WALL This run was terminated on: 2:14:12 26Dec2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=