# New to AiiDA **URL:** https://aiida.discourse.group/c/new-to-aiida/5.md?page=1 [Latest](https://aiida.discourse.group/latest.md) · [Categories](https://aiida.discourse.group/categories.md) · [Tags](https://aiida.discourse.group/tags.md) **Page:** 2 --- ## [Failed with error but no error in reality](https://aiida.discourse.group/t/failed-with-error-but-no-error-in-reality/364)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 3\ **Last updated:** [April 19, 2024, 9:58pm UTC](https://aiida.discourse.group/t/failed-with-error-but-no-error-in-reality/364 "2024-04-19T21:58:39Z")
Hi all, I got an error that says the following. But when I went to the directory, the job was completed fine with no issue or error. In the main working directory, there is lost+found directory as well. But I do not un… --- ## [Move repository on external disk / Best AiiDa setup?](https://aiida.discourse.group/t/move-repository-on-external-disk-best-aiida-setup/363)
**Author:** [@ValkScripter](https://aiida.discourse.group/u/ValkScripter)\ **Replies:** 2\ **Last updated:** [April 10, 2024, 5:03pm UTC](https://aiida.discourse.group/t/move-repository-on-external-disk-best-aiida-setup/363 "2024-04-10T17:03:06Z")
Hello developers or veteran AiiDa users, I have installed AiiDa on my personal laptop (MacOS M2) with a local database and a local repository. As I am noticing my ever growing ~/.aiida/repository folder I wanted to kno… --- ## [Convergence strategy in DielectricWorkChain](https://aiida.discourse.group/t/convergence-strategy-in-dielectricworkchain/355)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 16\ **Last updated:** [April 8, 2024, 8:11pm UTC](https://aiida.discourse.group/t/convergence-strategy-in-dielectricworkchain/355 "2024-04-08T20:11:23Z")
Hi @bastonero My calculation is taking forever to converge (1e-10 threshold) in DielectricWorkChain part. It converges pretty fast in normal calculation without E field (normal scf calculation takes a minute to complet… --- ## [Aiida\_vibroscopy: PW calculation got interrupted in DielectricWorkChain](https://aiida.discourse.group/t/aiida-vibroscopy-pw-calculation-got-interrupted-in-dielectricworkchain/359)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 8\ **Last updated:** [April 4, 2024, 4:31am UTC](https://aiida.discourse.group/t/aiida-vibroscopy-pw-calculation-got-interrupted-in-dielectricworkchain/359 "2024-04-04T04:31:41Z")
Hi everyone, I am running IRamanSpectraWorkChain of aiida-vibroscopy. In DielectricWorkChain, step the pw.x calculation failed with the following error (end of file read error). I am not sure if I should post this in QE… --- ## [Aiida-vibroscopy: Is it possible to access vibration modes?](https://aiida.discourse.group/t/aiida-vibroscopy-is-it-possible-to-access-vibration-modes/346)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 9\ **Last updated:** [March 31, 2024, 6:42pm UTC](https://aiida.discourse.group/t/aiida-vibroscopy-is-it-possible-to-access-vibration-modes/346 "2024-03-31T18:42:15Z")
Hi @bastonero Is it possible to access the vibrational modes from vibroscopy, like we do in ph.x (.axsf file)? Rijan --- ## [Adding phonoy as a code](https://aiida.discourse.group/t/adding-phonoy-as-a-code/354)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 1\ **Last updated:** [March 29, 2024, 7:14pm UTC](https://aiida.discourse.group/t/adding-phonoy-as-a-code/354 "2024-03-29T19:14:30Z")
Hi developers, I am trying to create a phonopy code through following code stored in phonopy\_code.py from aiida.orm import InstalledCode import shutil computer = load\_computer('newhpc') code = InstalledCode( labe… --- ## [Aiida-quantumespresso: no LDOS / k-resolved DOS in projwfc calculation plugin](https://aiida.discourse.group/t/aiida-quantumespresso-no-ldos-k-resolved-dos-in-projwfc-calculation-plugin/351)
**Author:** [@ValkScripter](https://aiida.discourse.group/u/ValkScripter)\ **Replies:** 3\ **Last updated:** [March 27, 2024, 9:20pm UTC](https://aiida.discourse.group/t/aiida-quantumespresso-no-ldos-k-resolved-dos-in-projwfc-calculation-plugin/351 "2024-03-27T21:20:57Z")
Hello, I have noticed that the options “ldosinboxes” and “kresolveddos” are blocked in the projwfc calculation plugin. Is there another way to do LDoS and k-resolved DoS calculations through AiiDA ? If no what would be… --- ## [PwCalculation\<2812\> failed with exit status 305: Both the stdout and XML output files could not be read or parsed](https://aiida.discourse.group/t/pwcalculation-2812-failed-with-exit-status-305-both-the-stdout-and-xml-output-files-could-not-be-read-or-parsed/349)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 2\ **Last updated:** [March 27, 2024, 10:18am UTC](https://aiida.discourse.group/t/pwcalculation-2812-failed-with-exit-status-305-both-the-stdout-and-xml-output-files-could-not-be-read-or-parsed/349 "2024-03-27T10:18:53Z")
Hi all, I am running aiida-vibroscopy and in its PwCalculation I ran into this error. 2024-03-26 09:01:09 \[1327 | REPORT\]: \[2794|IRamanSpectraWorkChain|run\_spectra\]: submitting \`HarmonicWorkChain\` \ 2024-03-26 … --- ## [Aiida-vibroscopy: Raman in magnetic semiconductors](https://aiida.discourse.group/t/aiida-vibroscopy-raman-in-magnetic-semiconductors/344)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 15\ **Last updated:** [March 22, 2024, 2:04pm UTC](https://aiida.discourse.group/t/aiida-vibroscopy-raman-in-magnetic-semiconductors/344 "2024-03-22T14:04:06Z")
Hi @bastonero I am working on Raman of magnetic semiconductor. It is complaining about magnetization in input but I have put in overrides.yaml file (please see below). I got this error: (aiidaENV) rkarkee@ch-fe2:/lus… --- ## [How to distinguish between surface and bulk calculations?](https://aiida.discourse.group/t/how-to-distinguish-between-surface-and-bulk-calculations/339)
**Author:** [@un1queu5er](https://aiida.discourse.group/u/un1queu5er)\ **Replies:** 4\ **Last updated:** [March 20, 2024, 6:32pm UTC](https://aiida.discourse.group/t/how-to-distinguish-between-surface-and-bulk-calculations/339 "2024-03-20T18:32:49Z")
We have tens of thousands of immigrated VASP calculations. Now we need to categorize them in surface and bulk calculations. How would you approach this task? --- ## [Aiida-vibroscopy: workflow for IR Reflectance](https://aiida.discourse.group/t/aiida-vibroscopy-workflow-for-ir-reflectance/343)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 3\ **Last updated:** [March 20, 2024, 3:25pm UTC](https://aiida.discourse.group/t/aiida-vibroscopy-workflow-for-ir-reflectance/343 "2024-03-20T15:25:25Z")
Hi @bastonero What is workflow for IR and IR Reflectance? I am using following overrides.yaml that was available at your github example; Will this work or do I need to change anything here? dielectric: clean\_workdir… --- ## [AiiDA Provenance Browser](https://aiida.discourse.group/t/aiida-provenance-browser/330)
**Author:** [@un1queu5er](https://aiida.discourse.group/u/un1queu5er)\ **Replies:** 2\ **Last updated:** [March 13, 2024, 7:42am UTC](https://aiida.discourse.group/t/aiida-provenance-browser/330 "2024-03-13T07:42:00Z")
I have tried Materials Cloud to explore the AiiDA database. The interactive provenance graph is quite narrow with being limited to one layer and 10 nodes with respect to the ‘origin’ node. Is it possible to get a broade… --- ## [Process status is created only](https://aiida.discourse.group/t/process-status-is-created-only/331)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 0\ **Last updated:** [March 11, 2024, 4:35pm UTC](https://aiida.discourse.group/t/process-status-is-created-only/331 "2024-03-11T16:35:21Z")
Hi all, I just submitted the job in aiida. It says the following. Its not doing anything since. (aiidaENV) rkarkee@ch-fe1:/lustre/scratch5/rkarkee\> verdi process list PK Created Process label ♻ Proc… --- ## [Find calculations with alloys by elements](https://aiida.discourse.group/t/find-calculations-with-alloys-by-elements/328)
**Author:** [@un1queu5er](https://aiida.discourse.group/u/un1queu5er)\ **Replies:** 1\ **Last updated:** [March 8, 2024, 9:07pm UTC](https://aiida.discourse.group/t/find-calculations-with-alloys-by-elements/328 "2024-03-08T21:07:16Z")
Lets say I want to inspect all calculations (variety of codes used) including gold and copper in my database. First I tried something like this query = QueryBuilder() query.append(StructureData, filters = { 'attributes… --- ## [Aiida-vibroscopy: failed with exit status 305: Both the stdout and XML output files could not be read or parsed](https://aiida.discourse.group/t/aiida-vibroscopy-failed-with-exit-status-305-both-the-stdout-and-xml-output-files-could-not-be-read-or-parsed/324)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 10\ **Last updated:** [March 8, 2024, 4:12pm UTC](https://aiida.discourse.group/t/aiida-vibroscopy-failed-with-exit-status-305-both-the-stdout-and-xml-output-files-could-not-be-read-or-parsed/324 "2024-03-08T16:12:06Z")
HI all, I am trying to run aiida-vibroscopy but ran into this error. aiidaENV) rkarkee@ch-fe1:/lustre/scratch5/rkarkee\> verdi process report 189 2024-03-04 16:18:58 \[91 | REPORT\]: \[189|IRamanSpectraWorkChain|run\_spec… --- ## [Immigration of existing (VASP) calculations](https://aiida.discourse.group/t/immigration-of-existing-vasp-calculations/326)
**Author:** [@un1queu5er](https://aiida.discourse.group/u/un1queu5er)\ **Replies:** 2\ **Last updated:** [March 8, 2024, 8:43am UTC](https://aiida.discourse.group/t/immigration-of-existing-vasp-calculations/326 "2024-03-08T08:43:54Z")
We have a lot of VASP calculations done by several generations of PhD students and PostDocs which we would like to immigrate into AiiDA. The idea is to make the calculations more easily searchable and accessible. The cal… --- ## [Problem in running in HPC: after relogin everything failed](https://aiida.discourse.group/t/problem-in-running-in-hpc-after-relogin-everything-failed/312)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 7\ **Last updated:** [March 5, 2024, 5:27am UTC](https://aiida.discourse.group/t/problem-in-running-in-hpc-after-relogin-everything-failed/312 "2024-03-05T05:27:27Z")
Hi all, I am able to install aiida through conda in HPC. I successfully submitted the code. But I had to restart my computer. When I logged back in everything has changed. For example: before restart (aiidaENV) rkarke… --- ## [KeyError: "duplicate label in namespace" when running workchain](https://aiida.discourse.group/t/keyerror-duplicate-label-in-namespace-when-running-workchain/309)
**Author:** [@Anooja\_Jayaraj](https://aiida.discourse.group/u/Anooja_Jayaraj)\ **Replies:** 12\ **Last updated:** [March 4, 2024, 9:26am UTC](https://aiida.discourse.group/t/keyerror-duplicate-label-in-namespace-when-running-workchain/309 "2024-03-04T09:26:10Z")
I am trying to solve this issue Excepted workchains, due to strange error from kiwipy/plumpy? - #20 by Anooja\_Jayaraj using the solution Excepted workchains, due to strange error from kiwipy/plumpy? - #21 by sphuber. I g… --- ## [How to stop the running workflow?](https://aiida.discourse.group/t/how-to-stop-the-running-workflow/314)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 2\ **Last updated:** [March 1, 2024, 3:32pm UTC](https://aiida.discourse.group/t/how-to-stop-the-running-workflow/314 "2024-03-01T15:32:34Z")
Hi all, I have this status (aiidaENV) rkarkee@ch-fe2:/lustre/scratch5/rkarkee\> verdi process list -L IRamanSpectraWorkChain PK Created Process label ♻ Process State Process status ---- ---------… --- ## [Error while trying to connect to the computer](https://aiida.discourse.group/t/error-while-trying-to-connect-to-the-computer/307)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 2\ **Last updated:** [February 28, 2024, 4:02pm UTC](https://aiida.discourse.group/t/error-while-trying-to-connect-to-the-computer/307 "2024-02-28T16:02:47Z")
Hi everyone, I am trying to connect to HPC,from my local computer. My computer.yaml looks the following: label: lanlhpc description: LANL hostname: ch-fe.lanl.gov transport: core.ssh scheduler: core.slurm work\_dir: … --- ## [ERROR: invalid locale name: "en\_US.UTF-8"](https://aiida.discourse.group/t/error-invalid-locale-name-en-us-utf-8/301)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 5\ **Last updated:** [February 28, 2024, 7:20am UTC](https://aiida.discourse.group/t/error-invalid-locale-name-en-us-utf-8/301 "2024-02-28T07:20:29Z")
Hi all, I am installing AiiDA in WSL2, but during quicksetup I ran into following error. Can you please help me to resolve this? (aiida) rkarkee@RKARKEE:~$ verdi quicksetup /home/rkarkee/envs/aiida/lib/python3.10/site-… --- ## [Cannot load ONCV pseudopotential contains pseudo potentials with duplicate elements](https://aiida.discourse.group/t/cannot-load-oncv-pseudopotential-contains-pseudo-potentials-with-duplicate-elements/302)
**Author:** [@AmberLEE123456](https://aiida.discourse.group/u/AmberLEE123456)\ **Replies:** 2\ **Last updated:** [February 28, 2024, 2:57am UTC](https://aiida.discourse.group/t/cannot-load-oncv-pseudopotential-contains-pseudo-potentials-with-duplicate-elements/302 "2024-02-28T02:57:32Z")
Hi, I am trying to add ONCV(quantum-simulation.org) to the pseudo-potential with the tutorial. ONCV is some norm conserving pseudo-potential like peudo-dojo. https://aiida-pseudo.readthedocs.io/en/latest/howto.html Ho… --- ## [Is it possible to tell the scheduler (Torque) to run a job on a specific node (list of nodes)?](https://aiida.discourse.group/t/is-it-possible-to-tell-the-scheduler-torque-to-run-a-job-on-a-specific-node-list-of-nodes/292)
**Author:** [@un1queu5er](https://aiida.discourse.group/u/un1queu5er)\ **Replies:** 3\ **Last updated:** [February 26, 2024, 9:53pm UTC](https://aiida.discourse.group/t/is-it-possible-to-tell-the-scheduler-torque-to-run-a-job-on-a-specific-node-list-of-nodes/292 "2024-02-26T21:53:45Z")
I would like to run a calculation on a specific node but couldn’t find an option to tell the Torque scheduler to do so. Is this option not implemented or did I just miss that point? If it is not implemented, is this beca… --- ## [Aiida-yambo installation failure](https://aiida.discourse.group/t/aiida-yambo-installation-failure/299)
**Author:** [@AmberLEE123456](https://aiida.discourse.group/u/AmberLEE123456)\ **Replies:** 3\ **Last updated:** [February 26, 2024, 2:07pm UTC](https://aiida.discourse.group/t/aiida-yambo-installation-failure/299 "2024-02-26T14:07:15Z")
Hi, I am following the instruction to install the instruction Getting the plugin — yambo-aiida 1.1.2 documentation Both two methods failed. The same system works well for aiida-quantumespresso and aiida-vasp. Any idea … --- ## [Cannot kill a process](https://aiida.discourse.group/t/cannot-kill-a-process/294)
**Author:** [@AmberLEE123456](https://aiida.discourse.group/u/AmberLEE123456)\ **Replies:** 2\ **Last updated:** [February 26, 2024, 5:14am UTC](https://aiida.discourse.group/t/cannot-kill-a-process/294 "2024-02-26T05:14:33Z")
Hi, I cannot kill the process 836. I do not remember where it comes from, and I do not need the calculation anymore. But after I stop daemon, repair and restart daemon, I still cannot kill the process 836. What is the … --- ## [Aiida vibroscopy: Problem in running the code successfully](https://aiida.discourse.group/t/aiida-vibroscopy-problem-in-running-the-code-successfully/279)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 7\ **Last updated:** [February 23, 2024, 7:44pm UTC](https://aiida.discourse.group/t/aiida-vibroscopy-problem-in-running-the-code-successfully/279 "2024-02-23T19:44:19Z")
Hi all, I am new to AiiDA in general and I want to calculate Raman from aiida-vibroscopy. I prepared following overrides.yaml and submit.py files (please see below). When I check the status, I feel like it wasnt runnin… --- ## [Error reading SSH protocol banner but verdi computer test passes successfully](https://aiida.discourse.group/t/error-reading-ssh-protocol-banner-but-verdi-computer-test-passes-successfully/281)
**Author:** [@Anooja\_Jayaraj](https://aiida.discourse.group/u/Anooja_Jayaraj)\ **Replies:** 11\ **Last updated:** [February 23, 2024, 10:33am UTC](https://aiida.discourse.group/t/error-reading-ssh-protocol-banner-but-verdi-computer-test-passes-successfully/281 "2024-02-23T10:33:02Z")
I am trying to run a code on a remote computer (tigu) from an aiida-core-with-services container. The calculation fails to upload to the remote machine due the following error | Traceback (most recent call last): | … --- ## [Aiida-vibroscopy: problem in running the code](https://aiida.discourse.group/t/aiida-vibroscopy-problem-in-running-the-code/273)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 3\ **Last updated:** [February 23, 2024, 8:17am UTC](https://aiida.discourse.group/t/aiida-vibroscopy-problem-in-running-the-code/273 "2024-02-23T08:17:09Z")
Hi all, I am new to AiiDA in general and I want to calculate Raman from aiida-vibroscopy. I prepared following overrides.yaml and submit.py files (please see below). The submit.py was successfully submitted with PK=42 … --- ## [Stderr=sbatch: error: Batch job submission failed: Memory required by task is not available](https://aiida.discourse.group/t/stderr-sbatch-error-batch-job-submission-failed-memory-required-by-task-is-not-available/274)
**Author:** [@AmberLEE123456](https://aiida.discourse.group/u/AmberLEE123456)\ **Replies:** 8\ **Last updated:** [February 18, 2024, 5:13pm UTC](https://aiida.discourse.group/t/stderr-sbatch-error-batch-job-submission-failed-memory-required-by-task-is-not-available/274 "2024-02-18T17:13:51Z")
Hi, I connected to the remote HPC and set up the code, but it seems AiiDA cannot use the remote slurm system. Here are my AiiDA settings on local computer and jobs on remote HPC(directly submit by slurm). Can anyone hel… --- ## [Aiida\_vibroscopy related question: ValueError: required pseudo family \`SSSP/1.3/PBEsol/efficiency\` is not installed. Please use \`aiida-pseudo install\` toinstall it](https://aiida.discourse.group/t/aiida-vibroscopy-related-question-valueerror-required-pseudo-family-sssp-1-3-pbesol-efficiency-is-not-installed-please-use-aiida-pseudo-install-toinstall-it/264)
**Author:** [@rkarkee](https://aiida.discourse.group/u/rkarkee)\ **Replies:** 12\ **Last updated:** [February 14, 2024, 6:43am UTC](https://aiida.discourse.group/t/aiida-vibroscopy-related-question-valueerror-required-pseudo-family-sssp-1-3-pbesol-efficiency-is-not-installed-please-use-aiida-pseudo-install-toinstall-it/264 "2024-02-14T06:43:22Z")
Hi Developers, I am trying to run the aiida-vibroscopy code. I got the error I guess it did not recognize the pseudopotential. I have pseudo potential label installed as pbe\_psp. I am using overrides.yaml (please see t… [Previous page](https://aiida.discourse.group/c/new-to-aiida/5.md) [Next page](https://aiida.discourse.group/c/new-to-aiida/5.md?page=2)