This codebook.txt file was generated on 2017-12-05 by Katie Wilson ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset Accelerating self-consistent field theory of block polymers in a variable unit cell 2. Author Information Principal Investigator Contact Information Name: Akash Arora Institution: University of Minnesota Address: Department of Chemical Engineering and Materials Science, 421 Washington Ave SE, Minneapolis, Minnesota 55455 Email: arora084@umn.edu Associate or Co-investigator Contact Information Name: David C. Morse Institution: University of Minnesota Address: Department of Chemical Engineering and Materials Science, 421 Washington Ave SE, Minneapolis, Minnesota 55455 Email: morse012@umn.edu Associate or Co-investigator Contact Information Name: Frank S. Bates Institution: University of Minnesota Address: Department of Chemical Engineering and Materials Science, 421 Washington Ave SE, Minneapolis, Minnesota 55455 Email: bates001@umn.edu Associate or Co-investigator Contact Information Name: Kevin D. Dorfman Institution: University of Minnesota Address: Department of Chemical Engineering and Materials Science, 421 Washington Ave SE, Minneapolis, Minnesota 55455 Email: dorfman@umn.edu 3. Date of data collection: 11/20/2016 to 02/20/2017 4. Geographic location of data collection (where was data collected?): N/A 5. Information about funding sources that supported the collection of the data: Sponsorship: National Science Foundation (Grant No. DMR-1333669) -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: CC0 1.0 Universal 2. Links to publications that cite or use the data: Arora, Akash; Morse, David C.; Bates, Frank S.; Dorfman, Kevin D., "Accelerating self-consistent field theory of block polymers in a variable unit cell," The Journal of Chemical Physics 146, 244902 (2017). https://doi.org/10.1063/1.4986643 3. Links to other publicly accessible locations of the data: 4. Links/relationships to ancillary data sets: 5. Was data derived from another source? If yes, list source(s): 6. Recommended citation for the data: Arora, Akash; Morse, David C; Bates, Frank S; Dorfman, Kevin D. (2017). Accelerating self-consistent field theory of block polymers in a variable unit cell. Retrieved from the Data Repository for the University of Minnesota, http://hdl.handle.net/11299/191716. --------------------- DATA & FILE OVERVIEW --------------------- 452 FILES, 139 FOLDERS Additional information regarding parameter files and input omega files can be found in the documentation for PSCF in the user manual (http://pscf.readthedocs.io/en/latest/index.html) or here (https://morse.cems.umn.edu/morse/code/pscf/home.php.html). Please note the following information, which provides explanation regarding some folder names: + AM is short for the Anderson Mixing iteration scheme. + All SCFT calculations were done with PSCF which solves sets of SCFT equations and Stress equations in an iterative manner. + The previous numerical algorithm solved the SCFT equations using an iteration algorithm called Anderson-Mixing or AM and solved the Stress equations by an algorithm called Newton-Raphson (NR). + Sub-folders named “AM” correspond to the previous algorithm which solves only the SCFT equations using AM. + Sub-folders named “AM_with_stress” represent the authors’ new algorithm which solves SCFT equations and Stress equations together with AM algorithm. 1. File and Folder List A. Stress_relax_AM Short description: This folder houses the rest of the folders and files listed below. B. test_grid_sigma Short description: This folder contains two sub-folders: “AM”, and “AM_with_Stress” B1. AM Short description: The folder “AM” contains the parameter files, input “omega” files, jobscript.pbs, and unix executable files for several grid sizes. Files are housed by folders indicating grid size (example: grid_64, grid_112, and so on). Each grid folder also contains two sub-folders: “new_pscf”, and “ref”. New_pscf contains parameter and input “omega files”, jobscript.pbs files, and another ref folder which contains the same content as the ref folder immediately listed below. Ref contains several output files: rho (monomer concentration fields), omega (monomer chemical potential fields), and out (output summary). B2. AM_with_Stress Short description: The folder “AM_with_Stress” follows a similar structure to “AM” in that it houses files organized by several different grid sizes. However the content in these grid folders differ from those in “AM”. Each grid folder contains the parameter files, input omega files, jobscript.pbs, and unix executable files for the corresponding grid size. Each grid folder may also contains subfolders such as: “AM_resi_corr”, “check_new_Rstress”, “hybrid”, “ref”, and “current_AM”. These subfolders vary across grid folders. Within the subfolders listed above, several more parameter files, input omega files, and jobscript.pbs files may be found. - C. test_tol_BCC Short description: This folder contains two sub-folders: “AM”, and “AM_with_Stress” C1. AM Short description: The folder “AM” contains the parameter files, input “omega” files, jobscript.pbs, and unix executable files. These files are housed by the following sub-folders: “1E_5”, “1E_6”, “1E_7”, “1E_8” and “extras”. File names such as “1E_5”, “1E_6”, “1E_7”, and “1E_8”, correspond to tolerance values 10^{-5}, 10^{-6}, 10^{-7}, and 10^{-8}, respectively, for an iteration algorithm to converge in both the cases, BCC and sigma. In the folder “Extras”, “1E_5_new”, and “f_25_020” are some extra test cases. C2. AM_with_Stress Short description: The folder “AM_with_Stress” contains the parameter files, input omega files, jobscript.pbs, and unix executable files. These files are housed by the following sub-folders: “1E_5“, “1E_6“, “1E_7“, and “1E_8“. D. tes_tol_sigma Short description: This folder contains three sub-folders: “AM“, “AM_with_Stress“, and “f_25_020“ D1. AM Short description: The folder “AM” contains the parameter files, input omega files, jobscript.pbs, and unix executable files. These files are housed by the following sub-folders: “1E_5“, “1E_6“, “1E_7“, “1E_8“, “f_20_025“, and “f_25_020“. Each sub-folder may also contains additional sub-folders such as: “nh_30“, “nh_50“, “ref“, and “try“. These additional sub-folders vary. Folders such as “nh_30” and “nh_50” represent some parameters used in the AM algorithm. D2. AM_with_Stress Short description: The folder “AM_with_Stress” contains the parameter files, input omega files, jobscript.pbs, and unix executable files. These files are housed by the following sub-folders: “1E_5“, “1E_6“, “1E_7“, and “1E_8“. Each sub-folder may also contains additional sub-folders such as: “new”, “nh_30“ and “ref”. These additional sub-folders vary. Folders such as “nh_30” and “nh_50” represent some parameters used in the AM algorithm. D3. f_25_020 Short description: The folder “f_25_020” contains parameter files, input omega files, and jobscript.pbs files. It also contains the folder “ref”, which in turn contains output files. E. time_test Short description: This folder contains two sub-folders: “AM” and “AM_with_Stress”. E1. AM Short description: The folder “AM” contains only a single sub-folder: “1E_5”. “1E_5” contains parameter files, input omega files, and jobscript.pbs files. It also contains the folders “ref”, which in turn contains output files. E2. AM_with_Stress Short description: The folder “AM_with_Stress” contains only a single sub-folder: “1E_5”. “1E_5” contains parameter files, input omega files, and jobscript.pbs files. It also contains the folders “AM_error_corr”, “hybrid”, and “ref”. “AM_error_corr” contains input files and input omega files, as well as a “ref” folder, which in turn contains output files. “Hybrid” contains input and input omga files, a single Unix executable, two .dat files, and a “ref” folder which in turn contains output files. 2. Relationship between files: 3. Additional related data collected that was not included in the current data package: N/A 4. Are there multiple versions of the dataset? yes If yes, list versions: Name of file that was updated: AM_variable_cell.zip i. Why was the file updated? Some files were re-foldered. Empty folders were removed. Nothing critical for understanding or reusing the dataset was removed. ii. When was the file updated? 12/6/2017