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vossjo / ase-espresso

ase interface for Quantum Espresso
GNU General Public License v3.0
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[Help] ion_dynamics 'ase3' not allowed #6

Closed burning86 closed 9 years ago

burning86 commented 9 years ago

Hi Voss,

I followed your instruction on installation. When I tried to run the example for electrostatic potential. It stopped with the following error message: " from ions_checkin : error # 1 ion_dynamics 'ase3' not allowed " Could you offer my some suggestion on this error ? Did I miss anything during installation process? Thank you very much !

Best

vossjo commented 9 years ago

For the 'ase3'-mode to work, you'd need this version of Quantum Espresso: http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Fbranches%2Fespresso-dynpy-beef%2F ( svn co --username anonymous http://qeforge.qe-forge.org/svn/q-e/branches/espresso-dynpy-beef ) Or you can use calc=espresso(......, mode='scf', .......) which will work with all (sufficiently recent) versions of espresso.

burning86 commented 9 years ago

Ah, Got it. It works now. Thank you so much !

PS, I have met another problem during compilation of espresso-dynpy-beef. The error came around compiling "tddfpt" (I don't need this function so far, thus I comment it off afterwards). The error message was below

make[3]: * No rule to make target ../../Modules/environ_input.o', needed bybcast_lr_input.o'. Stop. make[3]: Leaving directory /home/brightzhang/code/espresso-dynpy-beef/TDDFPT/src' make[2]: *** [tddfpt] Error 1 make[2]: Leaving directory/home/brightzhang/code/espresso-dynpy-beef/TDDFPT' make[1]: *\ [tddfpt] Error 1 make[1]: Leaving directory `/home/brightzhang/code/espresso-dynpy-beef/install' make: * [tddfpt] Error 1

Sincerely appreciated for your help !