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Hi,
I have used Phonopy with the ESPRESSO backed, and i understand that the FORCE_CONSTANTS are in Ry/au^2 but i need the force constant to be in eV/A**2. and the conversion factor is 0.4858682984.…
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I am looking at the Quantum Espresso PWscf user-tutorial and I see some (minor) inconsistencies that should be fixed:
- The documentation mentions where the example can be found in the AiiDA code a…
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Currently, if an HDF5 wavefunction file doesn't exist, error "handling" is done by letting the HDF5 C routine throw a fit. Then QMCPACK continues until "Fatal Error. Aborting at ParticleSet::resetGro…
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I am trying to get ASE/ESPRESSO/BEEF up and running on the GT PACE cluster. I have successfully built the 5.1.r11289-pybeef version based on the instructions and configured the ASE interface which see…
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Reported by: ye-luo
This is a general change for both CPU and GPU calculations.
The twists analyzer fist check all the kpoints in the h5 and then classify them by supertwists based on the tiling mat…
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Reported by: jtkrogel
*Note: the crystal structure associated with this ticket is to remain private among the developers*
*Problem*
* Large VMC variance encountered when using real code at the gamma…
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**Originally by _loc duong ding mambom1902@yahoo.com_ on 2009-06-04 03:32:50 -0500**
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Dear developers,
I have problem when using mpich2. I use MPICH2 to run PWSCF code. In normal
case, it …
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Uhmmm... Input generators for solid state packages that normally lack good input and output processing software?.. PWSCF, for example, there is some work there already with crystal structure building …
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**Originally by _loc duong ding mambom1902@yahoo.com_ on 2008-11-06 02:31:06 -0600**
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Dear,
I use Mpich2 to run Quantum Epresso code. I have a error when I try to run
execute file pw.x.
>>…
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**Originally by _Alexej Mazheika alex.mazheika@gmail.com_ on 2009-06-26 03:35:19 -0500**
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Hi
My name is Alex Mazheika. I use mpich2 for quantum chemical calculations
under Linux (I compiled…