On Thu, Jun 4, 2015 at 1:45 PM, saswata halder <sank...@gmail.com> wrote:
"from checkallsym : error # 1 > some of the original symmetry operations not satisfied ." > numerical noise may lead to the loss of the original symmetry. This usually happens after many iterations. If it happens after the first calculation, you have constraints that break the symmetry. etot_conv_thr=1.0D-8 > you do not need such a low threshold > forc_conv_thr=1.0D-6 as above > press_conv_thr=0.2D0 this is not here but in &cell > disk_io='high' do not use this unless you have a good reason to > ecutwfc = 80.0, ecutrho=800 you should not specify ecutrho for norm-conserving pseudopotentials > occupations='fixed', smearing='gaussian', degauss=0.07 incompatible options: do you want fixed occupancies or smearing? > diagonalization='cg', don't use this unless you have a good reason to > conv_thr = 1.0D-9 usually you do not need such a low threshold > electron_maxstep=1000 way too many > O 0.245 0.00 0.00 1 0 0 > O 0.755 0.00 0.00 1 0 0 > O 0.00 0.245 0.00 0 1 0 > O 0.00 0.755 0.00 0 1 0 > O 0.00 0.00 0.245 0 0 1 > O 0.00 0.00 0.755 0 0 1 if you fix positions (the "0" in the last three columns), you may break symmetry > It would be helpful if you can please explain what the error means and > suggest how I can fix it so that I may carry out the phonon calculations. don't even think performing a phonon calculation until you fully understand self-consistent calculations Paolo
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