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Hi Professor Sundararaman,
I'm having frequent segmentation faults when running phonon calculations. For example, I'm currently doing a phonon supercell 4 4 4 calculation for alpha-quartz and getti…
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Hi,
Thanks for providing this tool! I noticed that the link to download example structures appears to be down:
https://github.com/aoterodelaroza/critic2/blob/b4f7a8987ac0fb5226c5cbe77360336a2…
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Hello,
I am working on Heisenberg spin chain, I am wondering if there is a way to get the spectrum in a particular total spin sector, i.e. (select from the full spectrum where the corresponding eig…
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I generate the elementary excitations of g by piercing the fluid at z, with an infinitely thin solenoid and passing through it a flux quantum t) cp =- hc/e adiabatically. The effect of this operation …
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Reproducer
https://github.com/ye-luo/miniqmc testing commit 2f7f17fefb9f38719ecbfe36fb8b47c8a5392c5d
```
cmake -DCMAKE_CXX_COMPILER=/soft/compilers/llvm/main-20220329/bin/clang++ -DENABLE_OFFLOAD…
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**Describe the bug**
I am seeing a discrepancy between VMC energies when using GPU and CPU code.
(GPU) -1792.069 +/- 0.080
(CPU) -1793.274 +/- 0.039
The system is 80-atom …
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Hello,
I did compile CP2K 9.1 with the intel compiler 2021 (see below) and I'm trying to run the [example optimization](https://www.cp2k.org/howto:geometry_optimisation).
```
$ ifort --version…
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Not really a bug, I was just wondering what the use is of keeping the `norm` member variable. For example in this code
```
psi.canonical_form(renormalize=True)
print(psi.overlap(psi))
```
One wou…
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I'd like to run RI-RPA calculations on a system involving Zr, C, O, H. The `BASIS_RI_cc-TZ` does not contain either TZ or QZ basis sets for zirconium, so I'm guessing that this means I will have to pa…
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When I run the following example, using the minao initial guess, I get different scf energies just by running the code repeatedly. The same happens if the atom initial guess is used. However, using th…