<div dir="ltr"><div dir="ltr"><div dir="ltr">Hello Dear QE users,<div dir="ltr"></div>   <br>I
 hope everybody is doing well. I am using hp.x to calculate hubbard 
parameters for my structure. The first scf input is as follow:<br><br>&control<br> calculation='scf',<br> verbosity = 'low',<br> restart_mode = 'from_scratch',<br> prefix = 'my_file',<br> tstress = .true.,<br> tprnfor = .true.,<br> forc_conv_thr = 1.0D-4 ,<br>    pseudo_dir ='./',<br>    outdir='./tmp',<br> nstep=3000,<br> wf_collect=.true.<br> verbosity='high'<br>/ <br><br>&SYSTEM<br> ibrav=0,<br> nat=10,<br> ntyp=3,<br> ecutwfc=42,<br> ecutrho=420,<br> occupations='smearing',<br> degauss=0.001,<br> smearing='mv',<br> nspin = 2,<br> starting_magnetization(1) =  0.5,<br> starting_magnetization(2) = -0.5,<br> lda_plus_u = .true.,<br> lda_plus_u_kind = 0,<br> U_projection_type = 'atomic',<br> Hubbard_U(1) = 1.d-8<br> Hubbard_U(2) = 1.d-8<br><br>/<br>&electrons<br> mixing_beta = 0.7,<br> conv_thr =  1.0d-10,<br> electron_maxstep=600,<br>/ <br>&IONS<br> ion_dynamics  = 'bfgs',<br>/<br>&cell <br> cell_dynamics = 'bfgs',<br>/<br><br>ATOMIC_SPECIES <br> Ti1  47.867    Ti.pbe-sp-van_ak.UPF<br> Ti2  47.867    Ti.pbe-sp-van_ak.UPF<br> O   15.9994   O.pbe-van_ak.UPF<br><br>K_POINTS {automatic}<br>4 4 4 0 0 0<br><br>CELL_PARAMETERS (bohr)<br>   4.800141587   2.771363038   8.781343859<br>  -4.800141587   2.771363038   8.781343859<br>   0.000000000  -5.542726075   8.781343859<br><br>ATOMIC_POSITIONS (crystal)<br>Ti1      0.654936732   0.654936732   0.654936732<br>Ti2      0.345063271   0.345063271   0.345063271<br>Ti2      0.845063271   0.845063271   0.845063271<br>Ti1      0.154936732   0.154936732   0.154936732<br>O        0.063790525   0.436209470   0.750000001<br>O        0.936209470   0.563790525   0.250000001<br>O        0.436209470   0.750000001   0.063790525<br>O        0.563790525   0.250000001   0.936209470<br>O        0.750000001   0.063790525   0.436209470<br>O        0.250000001   0.936209470   0.563790525<br><br>and the second scf input for making the occupation fixed is as follow:<br><br><br> calculation='scf',<br> verbosity = 'low',<br> restart_mode = 'from_scratch',<br> prefix = 'my_file',<br> tstress = .true.,<br> tprnfor = .true.,<br> forc_conv_thr = 1.0D-4 ,<br>    pseudo_dir ='./',<br>    outdir='./tmp',<br> nstep=3000,<br> wf_collect=.true.<br> verbosity='high'<br>/ <br><br>&SYSTEM<br> ibrav=0,<br> nat=10,<br> ntyp=3,<br> ecutwfc=42,<br> ecutrho=420,<br> occupations='fixed',<br> nspin = 2,<br> tot_magnetization = 0.00 ,<br> lda_plus_u = .true.,<br> lda_plus_u_kind = 0,<br> U_projection_type = 'atomic',<br> Hubbard_U(1) = 1.d-8,<br> Hubbard_U(2) = 1.d-8,<br> nbnd = 50,<br>/<br>&electrons<br> mixing_beta = 0.7,<br> conv_thr =  1.0d-15,<br> electron_maxstep=600,<br> startingpot = 'file',<br> startingwfc = 'file',<br>/ <br>&IONS<br> ion_dynamics  = 'bfgs',<br>/<br>&cell <br> cell_dynamics = 'bfgs',<br>/<br><br>ATOMIC_SPECIES <br> Ti1  47.867    Ti.pbe-sp-van_ak.UPF<br> Ti2  47.867    Ti.pbe-sp-van_ak.UPF<br> O   15.9994   O.pbe-van_ak.UPF<br><br>K_POINTS {automatic}<br>4 4 4 0 0 0<br><br>CELL_PARAMETERS (bohr)<br>   4.800141587   2.771363038   8.781343859<br>  -4.800141587   2.771363038   8.781343859<br>   0.000000000  -5.542726075   8.781343859<br><br>ATOMIC_POSITIONS (crystal)<br>Ti1      0.654936732   0.654936732   0.654936732<br>Ti2      0.345063271   0.345063271   0.345063271<br>Ti2      0.845063271   0.845063271   0.845063271<br>Ti1      0.154936732   0.154936732   0.154936732<br>O        0.063790525   0.436209470   0.750000001<br>O        0.936209470   0.563790525   0.250000001<br>O        0.436209470   0.750000001   0.063790525<br>O        0.563790525   0.250000001   0.936209470<br>O        0.750000001   0.063790525   0.436209470<br>O        0.250000001   0.936209470   0.563790525<br><br><br><br>my input hp.x is as follow<br><br> &inputhp<br>  prefix = 'my_file',<br>  outdir='./tmp',<br>  nq1=2, nq2=2, nq3=2<br>  conv_thr_chi = 1.0d-8,<br>  iverbosity = 2<br> /<br><br>####################################################################################<br>After some houres running the program , I am faced with this error:<br><br>     factorization<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>     Error in routine broyden (3):<br>     stopping ...<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><br><br>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%     
 task #        69      from broyden : error #         3      
factorization  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br>Could someone leave their comments on this error.<br>Any help would be appreciated.<br><br>Best<br>Mohaddeseh<br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature">---------------------------------------------------------<br>Mohaddeseh Abbasnejad, <br>Assistant Professor of Physics,<br>Faculty of Physics, <br>Shahid Bahonar University of Kerman,<br>Kerman, Iran<br>P.O. Box 76169-133<br>Tel: +98 34 31322199<br>Fax: +98 34 33257434<br>Cellphone: +98 917 731 7514<br>E-Mail:     <a href="mailto:mohaddeseh.abbasnejad@gmail.com" target="_blank">mohaddeseh.abbasnejad@gmail.com</a><br>Website:  <a href="http://academicstaff.uk.ac.ir/moabbasnejad" target="_blank">academicstaff.uk.ac.ir/moabbasnejad</a> <br>---------------------------------------------------------<br><br></div></div></div></div>