Error reading file with the skip routine
Posted: Tue Feb 25, 2014 1:06 pm
Dear CASINO community
I'm trying to calculate the formation energy of lithium peroxide. This is my first real go with CASINO and so I'm on a steep learning curve.
For the O2 calculation I'm using a primitive cell of four O2 molecules from the ICSD (I used the same one with DFT to determine the O2 chemical potential). Using CASTEP I calculated the wavefunction with a 3x3x3 k-point mesh and now with CASINO I'm using a 3x3x3 supercell. When I run vmc_opt I get an error message;
Reading plane-wave function and associated data
===============================================
ERROR : SKIP
Error reading file with the skip routine.
I don't really understand this message? My input and correlation.data files are attached. If anyone can spot any elementary mistakes I would be most grateful.
I have managed to calculate the VMC total energy of Li2O2 satisfactorily (-1.9453 au/atom) and I can calculate the vmc energy of lithium metal but here the energy seems way too low (-0.22 au/atom). My inputs for lithium are attached and I would again appreciate any help.
Best Wishes
Chris Eames.
P.S. So far I haven't used any p-terms in the Jastrow factor and I haven't tried any finite size corrections (but I will do both for production runs).
P.P.S. Mike - As you can see I have switched system from LiVO2 to Li2O2. I decided to use my computer time on a high profile system.
I'm trying to calculate the formation energy of lithium peroxide. This is my first real go with CASINO and so I'm on a steep learning curve.
For the O2 calculation I'm using a primitive cell of four O2 molecules from the ICSD (I used the same one with DFT to determine the O2 chemical potential). Using CASTEP I calculated the wavefunction with a 3x3x3 k-point mesh and now with CASINO I'm using a 3x3x3 supercell. When I run vmc_opt I get an error message;
Reading plane-wave function and associated data
===============================================
ERROR : SKIP
Error reading file with the skip routine.
I don't really understand this message? My input and correlation.data files are attached. If anyone can spot any elementary mistakes I would be most grateful.
I have managed to calculate the VMC total energy of Li2O2 satisfactorily (-1.9453 au/atom) and I can calculate the vmc energy of lithium metal but here the energy seems way too low (-0.22 au/atom). My inputs for lithium are attached and I would again appreciate any help.
Best Wishes
Chris Eames.
P.S. So far I haven't used any p-terms in the Jastrow factor and I haven't tried any finite size corrections (but I will do both for production runs).
P.P.S. Mike - As you can see I have switched system from LiVO2 to Li2O2. I decided to use my computer time on a high profile system.