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I'm trying to ultimately perform el-ph calculations for slabs of Pb but am getting stuck at the scf steps. I've already relaxed the structures and are therefore using inputs that should be ok (I've also checked them in xcrysden and they look fine) so I don't think that is the issue (which was the main 'problem' discussed when I searched the forums for the Cholesky error). For the scf calculation with la2F=.true. case I'm getting the error:<BR>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR> from cdiaghg : error # 268<BR> problems computing cholesky<BR>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR><BR>for the scf calculation without la2F=.true. I'm getting the error:<BR>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR> from c_bands : error # 1<BR> too many bands are not converged<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR><BR>
My input file is:<BR>
&CONTROL<BR> calculation = 'scf' ,<BR> restart_mode = 'from_scratch' ,<BR> outdir = './' ,<BR> wfcdir = './' ,<BR> pseudo_dir = '/lustre/app2/espresso/pseudo/' ,<BR> prefix = '3slab' ,<BR> etot_conv_thr = 1.0d-12 ,<BR> forc_conv_thr = 1.0d-8 ,<BR> /<BR> &SYSTEM<BR> ibrav = 14,<BR> celldm(1) = 13.04099905,<BR> celldm(2) = 1,<BR> celldm(3) = 4,<BR> celldm(4) = 0,<BR> celldm(5) = 0,<BR> celldm(6) = -0.5,<BR> nat = 12,<BR> ntyp = 1,<BR> ecutwfc = 55 ,<BR> ecutrho = 500 ,<BR> occupations = 'smearing' ,<BR> degauss = 0.01 ,<BR> smearing = 'methfessel-paxton' ,<BR> /<BR> &ELECTRONS<BR> electron_maxstep = 200,<BR> conv_thr = 1.0d-12 ,<BR> mixing_mode = 'local-TF' ,<BR> mixing_beta = 0.1 ,<BR> /<BR>ATOMIC_SPECIES<BR> Pb 207.20000 Pb.pz-d-van.UPF<BR>ATOMIC_POSITIONS alat<BR> Pb 0.249963773 0.384871758 0.100000000 0 0 0<BR> Pb 0.750036227 0.384871758 0.100000000 0 0 0<BR> Pb 0.000000000 0.817997392 0.100000000 0 0 0<BR> Pb 0.500072453 0.817997392 0.100000000 0 0 0<BR> Pb 0.000004073 0.240561951 0.496233365<BR> Pb 0.500008600 0.240558309 0.496196360<BR> Pb -0.249977229 0.673545116 0.496173310<BR> Pb 0.250037029 0.673564417 0.496147732<BR> Pb 0.250057067 0.096171478 0.891945156<BR> Pb 0.749980943 0.096139649 0.891930149<BR> Pb 0.000045336 0.529277251 0.891922541<BR> Pb 0.499987964 0.529243108 0.891928512<BR>K_POINTS automatic<BR> 8 8 2 0 0 0<BR>
<BR>
the la2F=.true. case is the same except it has la2F=.true. and the K_POINTS are 24 24 8.<BR>
Thank you in advance for any advice!<BR>
Jennifer Wohlwend<BR>
Universal Technology Corporation<BR><BR> </div></body>
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