The output file is empty

[Duanmu37]

Dear Orex,

I would like to express my gratitude for Supercell, which is a great software. I have been using it recently to generate structures and the user experience has been fantastic.

However, I have recently encountered some problems that I cannot resolve, and therefore, I am hoping that you could provide assistance. The problem is as follows:

In my input file, there are four Al atoms in partly occupied sites. Directly generating the structure would result in a large number of results. Therefore, I have used the following commands step by step:

./supercell -i gamma.cif -p ":fixed" -o gamma_abg ./supercell -i gamma_abg.cif -p "Al1:fixed" -p "Al3:fixed" -p "Al4:fixed" -m -q -g -v 2 -n l1 -o fixed134_step1/fixed134 ./supercell -i fixed134.cif -p "Al3:fixed" -p "Al4:fixed" -m -q -g -v 2 -n l1 -o fixed34_step2/fixed34

Everything went smoothly until here, and I obtained the cif file for Al1 and Al2 randomly distributed, and Al3 and Al4 fixed. However, when I proceeded to the next step:

./supercell -i fixed34.cif -p "Al4*:fixed" -m -q -g -v 2 -n l1 -o fixed4_step3/fixed4

There were txt files and cif files in the folder, but they were empty files, with no content. I have tried to expand the virtual machine's disk space, but the result was still the same. Did I do anything wrong? I would greatly appreciate your answer and help.

Thank you once again for providing such a great software.

Sincerely, Duanmu.

[orex]

Hello Duanmu.

Thank you for using my program. It is always very rewording to hear that "the user experience has been fantastic". As for your problem, please attach all the files you have, that I can repeat the procedure step-by-step. I'm quite confident, that this is a problem with your system, rather than supercell, but I'll double check it. If you don't want to attach all of the files, please attach fixed34.cif. It looks like that this is the most important one.

BTW Which version of supercell you are using. How did you obtained it?

Best, Kirill.

P.S. You can't attach cif files to the issue directly. Rename them to txt.

[Duanmu37]

Dear Orex, thank you for replying so quickly, I am using supercell v 2.1.0, below is my fixed34.cif file, thank you very much for taking the time to help me solve the problem. fixed34.txt

[Duanmu37]

By the way, I would like to ask, is it because the number of combinations is too large and the disk space is insufficient? Actually, I only want a few files to be output. Could you give me some advice?Thank you so much！

[orex]

Dear Duanmu.

I've just check last run. -g options stores all energies for all structures. As the number of structures is ~7.0e+10, the file can be around 1Tb large. Do you really need it? if not, remove the option, if yes increase the disk size to a few Tb. Please also check that the filesystem you are using has such large files support. I'm running the calculation now. It should be finished in 1 hour or so. I'll check the result. As for suggestions, please check tutorial "Sampling methods: Ca2Al2SiO7" section, where I described how to do it. Some other section can be also relevant. In general, I suggest to go through all tutorial to become familiar with supercell.

[Duanmu37]

Dear Orex. Thank you very much for your suggestion, after reading the tutorial carefully, I realized that I made a serious mistake. I turned on the -g option that I didn't need, which took up a lot of disk space, which caused the problem. After verification, “supercell” helped me get the required structure. Thanks again for your software and help. Sincerely, Duanmu

[orex]

Awesome! Good luck with your project. Don't hesitate to contact in case of any question.

[Zul643]

@orex Good Mornig, I am using supercell which works awsome, but recently i get some problems with the q energy calculations. though i get all combinations but the q energy file is not there. everytime i try i have this output " 24 symmetry operation found for supercell. Symmetries operation assigned to groups. Start Coulomb matrix (76x76) calculation. Coulomb matrix calculation finished. Total 1 output files was deleted successfully." i used the -g -m and for the oxidation state i included it in the cif file. the chemical name common in output cif is also empty. the cif file is also attached.

79359.txt ICSD_CollCode79359.txt the original cif cannot be accessed by supercell, so i edited in the VESTA and then processed it in supercell.

[orex]

Add -p "Ba*:c=2" -p "Al*:c=3" -p "O*:c=-2" to command line. Please check the tutorial and manual for detailed explanation https://orex.github.io/supercell/external/doc/supercell_tutorial.pdf https://orex.github.io/supercell/external/doc/supercell_man.pdf

Additionally, It looks like that something wrong with your structure. Check it carefully once more.

[Zul643]

Dear @orex Thank you so much for your response.
I have gone through these manuals and tutorials, but I couldn't find the solution. Even though I already used the commond you provided, it gives me the error: ERROR: Electrostatic energy cannot be calculated without charge balancing. If there is no problem with the method I am using, then probably the problem is in the structure. can you please know whats the reason behind this error.

Coulomb matrix calculation finished. Total 1 output files was deleted successfully." why I couldnt get the txt file as output. Thank you for your time.

[bobibu0815123]

I do encounter a very similar problem: Supercell runs flawlessly, generates .cif files for all symmetry independent structures, but does not write the .txt with the Coulomb energies. I used the charges within the initial .cif and the -m -q -g options. Supercell gives the following output (same as above):

Start Coulomb matrix (42x42) calculation. Coulomb matrix calculation finished. Total 1 output files was deleted successfully

The most recent version of Supercell was used on macOS Sonoma; interestingly, I do not encounter any problems with the same input structure on macOS Monterey, Ubuntu 22.04 or Windows 10/11. Thus, it might be a problem with macOS Sonoma?

[orex]

Probably this is a problem of MacOS. I have a possibility to support fully only Linux distribution. I've updated the version of MacOS for compiling the program. Please check it (https://github.com/orex/supercell/actions/runs/10189377384/artifacts/1762537089)

[orex]

The issue should be solved in v2.1.1