Search found 4 matches
- Sat Apr 30, 2011 1:14 pm
- Forum: Link to other codes
- Topic: Potential for Eu
- Replies: 3
- Views: 4592
Re: Potential for Eu
Dear Bruno and Alain, thank you for the help but I have to admit that because of a sudden change of project I didn't continue the work with Eu, Now I am back again. What I want to do is mostly structural calculations with DFT and predicting the intrinsic defect energies (Schottky, Frenkel etc.) in b...
- Sat Apr 30, 2011 1:09 pm
- Forum: Link to other codes
- Topic: pseudopotential for Uranium and Plutonium
- Replies: 1
- Views: 3543
pseudopotential for Uranium and Plutonium
Dear All, I am interested in predicting the intrinsic defect energies (Schottky, Frenkel etc.) in both the bulk and low index (bulk terminated) surfaces of UO2 and PuO2. Are there any recommendations for what pseudopotentials to use ? Are there any PAW available ? I've checked the forum and found th...
- Sun Oct 03, 2010 3:32 am
- Forum: Link to other codes
- Topic: Potential for Eu
- Replies: 3
- Views: 4592
Potential for Eu
Dear All,
I am trying to perform some calculations on EuO (geometry optimizations) and I couldn't find a suitable potential for Eu. Could you please give me some directions on how/where to get one?
Best regards,
Xenophon
I am trying to perform some calculations on EuO (geometry optimizations) and I couldn't find a suitable potential for Eu. Could you please give me some directions on how/where to get one?
Best regards,
Xenophon
- Wed May 26, 2010 9:40 am
- Forum: Ground state
- Topic: wrong istwfk value read
- Replies: 1
- Views: 2451
wrong istwfk value read
I am trying to run parallel abinit using full parallelization kpt/fft/bands (see the input file below) I first used the following option for parallel run paral_kgb 1 npband 2 npkpt 3 npfft 1 wfoptalg 4 fftalg 401 fft_opt_lob 2 and got the error message below chkinp : ERROR - Only the gamma point can...