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Hi! I use MPI + OpenMP hybrid parallelization to calculate the thermal conductivity on several nodes. But I found that only the CPU of the first node is running while CPU of other nodes are not runnin…
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Hi,
First, thank you for make this code available, it is awesome!
I had no problems at all to compile, and it works fine with the Si example.
However when I tried to use with LAMMPS (last version) …
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Hi, I am trying to train the cubic scaling after performing VASP single point calculations for the 8485 structures predicted by my "cubic.pattern_ANHARM3" file. However, I am getting the following err…
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Hello, we want to calculate the irreducible representation of crystal for some reasons. But it seems that alamode can't do that. May you provide some advice? And another problem is that the SCPH calcu…
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The first step of Si tutorial using Quantum Espresso should be
&general
MODE = ***suggest***
in https://alamode.readthedocs.io/en/latest/tutorial.html#tutorial-si-step1.
But, now it is MODE =…
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Hi
dos.log shows the states until 3000 cm^-1
bout xxx.dos shows just until about 900 cm^-1
I would like to get dos in the whole range until 3000 cm^-1
Can I set the printed data lengt…
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In the tutorial here: https://alamode.readthedocs.io/en/latest/tutorial.html
`python displace.py` calls should have `-pf` prior to giving the name of the pattern file. For instance,
`$ python d…
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Dear Mr./Mrs. Ttadano,
I meet an error when I get displacement patterns by alm.
----------------------------------------------------------------------------------------
SYMMETRY
=======
ERR…
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Hi! I am attempting to calculate thermal parameters using Alamode and Quantum Espresso, for a certain supercell with 96 atoms.
I was able to generate the pattern_HARMONIC file using `alm`. But I am u…
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Dear Tadano
Is it possible to load the DFPT force constant to the alamode code by manually preparing the .xml file?