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{font-size:10pt;font-family:Tahoma;}</style>Dear all<br><div dir="ltr"><br>I am ali allam<br><br>I work on the software Quantum Espresso 4.3.2<br><br>After optimization of the structure, I want to calculate the nscf<br><br>My 'input' file, is :<br><br><b><i>CONTROL<br> calculation = 'nscf'<br> prefix = '',<br> pseudo_dir = '',<br> outdir = '',<br> /<br> &SYSTEM<br> ibrav = 0, <br> celldm(1) = 1.d0,<br> nat = 44, <br> ntyp = 2,<br> nspin = 1,<br> ecutwfc = 30.d0,<br> ecutrho = 300.0,<br> nbnd = 190,<br> occupations = 'tetrahedra',<br> /<br> &ELECTRONS<br> conv_thr = 1.d-8,<br> mixing_beta = 0.1d0,<br> diagonalization = 'david', <br> /<br>ATOMIC_SPECIES<br>......<br>......<br>K_POINTS {automatic}<br> 12 12 4 1 1 1<br> <br> ATOMIC_POSITIONS (crystal)<br>......<br>.....<br><br>CELL_PARAMETERS<br> ...<br>...<br>...<br></i></b><br>The problem, is that in the output file, i have these remarks <br> <br><i><b>Band Structure Calculation<br> CG style diagonalization<br> c_bands: 5 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 6 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 6 eigenvalues not converged<br> c_bands: 2 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br><br></b></i>I think that my input file is good, but i don't know from where the problem comes<br><br>Thank you for helping me, to resolve this problem<br><br>I am wainting for your reply<br><br>Thanks<br><br>BEST regards<br><br>Ali<br><br> </div></div> </div></body>
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