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I have tried to use hybrid functional PBE0 in JDFTx in TiO2 calculations by taking advantage of the 'elec-ex-corr' command. However, it takes very long time (more than1000 sec per one SCF itiration). …
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GAPW (all-electron) OT CG runs for open-shell systems do not converge using the CP2K-internal TPSS implementation. On the other hand, the same runs converge with the corresponding libxc-TPSS routines.…
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Some tests are failing in the Quantum Mobile virtualbox, which do not fail in the docker builds.
However, as you can see below, they are all qualified with:
```
Test `[tutorial][tudet_2][…
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```
from pyscf import gto, scf, dft
mol = gto.Mole()
mol.verbose = 4
mol.atom = (
'''
Fe -0.73266700 1.25094100 -0.00020100
V 0.84055800 -0.54078500 -…
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Dear Colleagues
I am very much interested in making use of mrchem.
However I cannot compile libgetkw on ubuntu 18-10!
I proceeded as follows.
I cloned MRchem , MRcpp and libgetkw from their …
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It could compile but the test failed immediately although run "ldd ./jdftx".
Could it be upgrade?
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Hi all,
I am trying to converge the unit cell energy of the silicon lattice using PBE0 functional to get as accurate of an answer for the direct band gap as I possibly can. Example code is attached…
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I'm trying to do some test calculations with DFT. I manage to use PBE functionals in this way:
```
mf = dft.RKS(mol)
mf.xc = 'PBE'
mf.kernel()
```
but this fails:
```
mf = dft.RKS(mol)
…
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arXiv论文跟踪
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As noted [here](http://forum.psicode.org/t/looking-for-basis-set-bvwn5/1012/5), we seem to be missing a functional that GAMMES has. It would be great to add to our functional library. The functional i…