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</o:shapelayout></xml><![endif]--></head><body lang=ZH-CN link=blue vlink=purple style='text-justify-trim:punctuation'><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Hello everyone,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> I am doing calculation of Bi2Se3 with vdW-DF functional, but it really hard to converge. After several iterations it keeps to prompt things like:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US> iteration # 58 ecut= 60.00 Ry beta=0.70<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> CG style diagonalization<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 2 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 2 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 1 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 2 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 2 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 2 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> c_bands: 2 eigenvalues not converged<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> <o:p></o:p></span></p><p class=MsoNormal style='text-indent:21.0pt'><span lang=EN-US>and will not converge in 1000 iteration.<o:p></o:p></span></p><p class=MsoNormal style='text-indent:21.0pt'><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US> But the calculation of LDA and PBE can converge, however. All pseudo-potential is generated by ld1.x with same parameters except functional.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US> I have tried to change some parameter in SCF but it doesn’t seem to be helpful. Is there any suggestion for this problem?<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US> Thanks.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>F,Wu<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>-----------------------------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>F, Wu<o:p></o:p></span></p><p class=MsoPlainText><span lang=EN-US>College of Chemistry and Molecular Engineering<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Peking University<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>----------------------------------------------------------<o:p></o:p></span></p></div></body></html>