Dear All,<br><br>I am trying to calculate a spin polarized state using USPP with GGA+U.<br>But the calculation was aborted with an message as the following:<br><br> iteration # 1 ecut= 37.00 Ry beta=0.20<br> CG style diagonalization<br> c_bands: 4 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from davcio : error # 10<br> error while reading from file<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ... <br><br><br>Please let me know how to avoid this problem.<br>
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<br>Just in case, I also pasted a part of my input file (see below).<br>
<br>&control<br> calculation='scf'<br> restart_mode='restart',<br> prefix='vso'<br> pseudo_dir = '$PSEUDO_DIR/',<br> outdir='$TMP_DIR/'<br> /<br> &system<br> ibrav= 6, A= 11.2338, B= 11.2338, C= 7.8711, cosAB= 0, cosAC= 0, cosBC= 0, nat= 72, ntyp= 3,<br> ecutwfc =37.0, ecutrho= 296, nbnd= 342, occupations='smearing', smearing='gauss', degauss=0.01,<br> nspin= 2, starting_magnetization(1)= 0.5, report=1,<br> lda_plus_u=.true. Hubbard_U(1)=1<br> /<br> &electrons<br> electron_maxstep= 300<br> mixing_mode = 'plain'<br> mixing_beta = 0.2<br> conv_thr = 1.0d-6<br> diagonalization= 'cg'<br> mixing_fixed_ns= 0<br> /<br><br><br>Best regards,<br>Sang-Hwan Kim<br><br><BR><BR>Department of Chemistry<br>University of Houston<br>136 Fleming Building<br>Houston, TX 77204-5003</BR></BR>