[Pw_forum] Bad data for namelist object mixing_mode

3292452 O0.824597987 7.563798394 3.561725593 K_POINTS automatic 1 1 1 0 0 0 Thank you in advance. - With Best Regards: CH. Ramesh Kumar Ph.D Student, Computational Chemistry Lab, Indian Institute of Chemical Technology(IICT), Tarnaka, Hyderab

[Pw_forum] Bad data for namelist object mixing_mode

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[Pw_forum] Bad data for namelist object mixing_mode

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[Pw_forum] question about compiling espresso-4.3.2-GPU

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[Pw_forum] q not allowed in example07

Research, Chinese Academy of Sciences > Phone +86-024-83978751 > --- > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120713/73d293ed/attachment-0001.htm

[Pw_forum] Creating a vacuum and isolating cell of 2layers

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[Pw_forum] GIPAW for metallic system

Dear Prasenjit, not easy. Are you using only one k-point? could you try to restart PW with occupations='fixed' or occupations='from_input'? Davide On 07/12/2012 02:52 PM, Prasenjit Ghosh wrote: > Dear Davide, > > Thanks a lot. > > Do you have any suggestion then on how to do nmr calculatio

[Pw_forum] Creating a vacuum and isolating cell of 2layers

detail as i am new to QE Thanks Sohail KKU Saudi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120713/0cab813e/attachment.htm