This readme.txt file was generated on 2023-07-06 by Recommended citation for the data: Ritz, Ethan T; Birol, Turan; Gu, Yanhong; Musfeldt, Janice L. (2023). Raman spectroscopy data and phonon calculations for ScV6Sn6 in P6/mmm and R-3m structures, 2023. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/bchr-e775. ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset: Raman spectroscopy data and phonon calculations for ScV6Sn6 in P6/mmm and R-3m structures, 2023 2. Author Information Author Contact: Ethan Ritz (eritz@umn.edu) Name: Ethan Ritz Institution: University of Minnesota Email: eritz@umn.edu ORCID: 0000-0002-0196-7411 Name: Turan Birol Institution: University of Minnesota Email: tbirol@umn.edu ORCID: 0000-0001-5174-3320 Name: Yanhong Gu Institution: University of Tennessee, Knoxville Email: ygu20@utk.edu ORCID: 0000-0001-9499-4357 Name: Janice Musfeldt Institution: Email: musfeldt@tennessee.edu ORCID: 0000-0002-6241-823X 3. Date published or finalized for release: 2023-06-27 4. Date of data collection (single date, range, approximate date): 2022-12-16 to 2023-04-28 5. Geographic location of data collection (where was data collected?): Knoxville, TN (experimental) and Minneapolis, MN (computation) 6. Information about funding sources that supported the collection of the data: Work at Tennessee (YG and JLM) is supported by Physical Behavior of Materials, Basic Energy Sciences, U.S. Department of Energy (Contract number DE-SC00023144) Work at the University of Minnesota (ETR and TB) was supported by NSF CAREER grant DMR-2046020. 7. Overview of the data (abstract): We use density functional theory (DFT) to calculate the phonon frequencies and the distortions associated with them in the compound ScV6Sn6 in the P6/mmm and R-3m space groups, then compute the overlap between the Raman-active phonons in each structure. This data includes scripts to generate the DFT submission files, the results of those simulations, as well as MATLAB scripts to plot the results. We also include experimental Raman spectroscopy data at temperatures from 5.5 K to 300 K. -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: Attribution-NonCommercial 3.0 United States (http://creativecommons.org/licenses/by-nc/3.0/us/) 2. Links to publications that cite or use the data: https://arxiv.org/abs/2305.01086 3. Was data derived from another source? No If yes, list source(s): 4. Terms of Use: Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/drum/policies/#terms-of-use --------------------- DATA & FILE OVERVIEW --------------------- File List Filename: dataArchive.zip Short description: Experimental Raman data, predicted phonons, and plotting scripts -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: Density functional theory using the Vienna Ab-Initio Simulation Package (VASP) version 5.4.4 was used to generate theoretical phonon predictions, and MATLAB to postprocess and plot them. Raman scattering measurements were performed in the backscattering geometry using a Horiba LabRAM HR Evolution spectrometer equipped with a 532 nm (green) laser, a 50× microscope objective, 1800 line/mm gratings, and a liquid-nitrogen-cooled charge-coupled device detector. 2. Methods for processing the data: The distortions associated with each phonon were extracted by diagonalizing the dynamical matrix, which was constructed in a basis of symmetry adapted modes. For experimental data, each spectrum was integrated for 200 s and averaged four times. 3. Instrument- or software-specific information needed to interpret the data: MATLAB license needed to run plotting software. 4. Standards and calibration information, if appropriate: 5. Environmental/experimental conditions: To minimize heating and maximize signal intensity for this low brightness sample, power was controlled below 7.7 mW, and the laser was slightly defocused. 6. Describe any quality-assurance procedures performed on the data: 7. People involved with sample collection, processing, analysis and/or submission: Ethan Ritz and Turan Birol worked to create and interpret computational data. Yanhong Gu and Janice Musfeld worked to collect and interpret experimental Raman data. William R. Meier, Avery Blockmon, Kevin Smith, Richa Pokharel Madhogaria, Shirin Mozaffari, and David Mandrus worked to create the sample which was tested experimentally and made this study possible, but they did not collect any data which appears in this repository. ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: TdepRaman_ScVSn ----------------------------------------- Files of Raman spectroscopy data. The filenames are structured "ScVSn_Tk.txt" where T is the temperature in Kelvin. The first column corresponds to frequency range in cm^-1, and the second to the Raman amplitude. ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: plotting ----------------------------------------- plot_A1g contents: ***** WrapperPlot_A1g.m: Wrapper script which runs all necessary programs to generate the plot. ***** disp_IRREP_SPACEGROUP.dat: dynamical matrix eigenvectors associated with phonons of each irrep. These files are identical to the ones in phonon_calc/freqCalc_SPACEGROUP/ISOTROPY/ISO_IRREP/DynEvecs.dat. ***** transformCell_IRREP.m: Scripts to tranform structures between high-symmetry P6/mmm unit to a unit cell commensurate with the low-symmetry R-3m phonons. ***** createDiffs_IRREP.m: MATLAB script that converts the distortions associated with high-symmetry P6/mmm phonons to a unit cell commensurate with the low-symmetry R-3m phonons. ***** dotPhons_166GM1_fig.m: MATLAB script that computes the overlap between high- and low-symmetry phonons, and plots the result. plot_Eg contents: ***** WrapperPlot_Eg.m: Wrapper script which runs all necessary programs to generate the plot. ***** disp_IRREP_SPACEGROUP.dat: dynamical matrix eigenvectors associated with phonons of each irrep. These files are identical to the ones in phonon_calc/freqCalc_SPACEGROUP/ISOTROPY/ISO_IRREP/DynEvecs.dat. ***** transformCell_IRREP.m: Scripts to tranform structures between high-symmetry P6/mmm unit to a unit cell commensurate with the low-symmetry R-3m phonons. ***** createDiffs_IRREP.m: MATLAB script that converts the distortions associated with high-symmetry P6/mmm phonons to a unit cell commensurate with the low-symmetry R-3m phonons. ***** dotPhons_166Eg_fig.m: MATLAB script that computes the overlap between high- and low-symmetry phonons. ***** plot_CompressDegeneracies.m: MATLAB script that lumps overlaps involving degenerate modes into a single magnitude and then plots the results. ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: phonon_calc freqCalc_166 ----------------------------------------- Scripts and output for calculating phonon frequencies and eigenvectors for each irrep. Scripts depend on SMODES and ISOTROPY programs being in path (H. T. Stokes, D. M. Hatch, and B. J. Campbell, ISOTROPY Software Suite, iso.byu.edu.) POSCAR: Unit cell with experimental lattice parameters and internal DOFs converged. SMODES contents: ***** smodes_symmadapt.py: python script for taking symmetry adapted distortion patterns from the SMODES program and building a series of VASP input files. Run as: python3 smodes_symmadapt.py sInputIRREP.txt IRREP File headerFile_IRREP.dat contains information about the run, including the distortion patterns in VASP format. ***** sInputIRREP.txt: SMODES input file for irrep IRREP ***** smodes_postproc.py: parses output in SMODES_IRREP file to product phonon frequencies (DynFreqs.dat), dynamical matrix eigenvectors (DynEvecs.dat), eigenvalues and eigenvectors of the force constant matrix (FCEvals.dat FCEvecs.dat) phonon displacement amplitudes (PhonDispVecs.dat) and the reduced mass associated with each phonon displacement amplitude (RedMass.dat). ***** SMODES_IRREP: Contains input files, completed OUTCARs, and postprocessed output for each irrep. ISO contents: In the case of degenerate phonon modes, SMODES provides a single eigensolution. When the full multiplicity of eigensolutions is needed, we use a similar code that interfaces with the ISOTROPY program. ***** iso_symmadapt.py: python script for taking symmetry adapted distortion patterns from the ISOTROPY program and building a series of VASP input files. Run as: python3 iso_symmadapt.py iInputIRREP.txt IRREP File headerFile_GM1+.dat contains information about the run, including the distortion patterns in VASP format. ***** iInputIRREP.txt: ISOTROPY input file for irrep IRREP ***** iso_postproc.py: parses output in ISO_IRREP file to product phonon frequencies (DynFreqs.dat), dynamical matrix eigenvectors (DynEvecs.dat), eigenvalues and eigenvectors of the force constant matrix (FCEvals.dat FCEvecs.dat) phonon displacement amplitudes (PhonDispVecs.dat) and the reduced mass associated with each phonon displacement amplitude (RedMass.dat). ***** ISO_IRREP: Contains input files, completed OUTCARs, and postprocessed output for each irrep. ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: phonon_calc freqCalc_19 ----------------------------------------- Scripts and output for calculating phonon frequencies and eigenvectors for each irrep. Scripts depend on SMODES and ISOTROPY programs being in path (H. T. Stokes, D. M. Hatch, and B. J. Campbell, ISOTROPY Software Suite, iso.byu.edu.) SMODES contents: ***** smodes_symmadapt.py: python script for taking symmetry adapted distortion patterns from the SMODES program and building a series of VASP input files. Run as: python3 smodes_symmadapt.py sInputIRREP.txt IRREP File headerFile_IRREP.dat contains information about the run, including the distortion patterns in VASP format. ***** sInputIRREP.txt: SMODES input file for irrep IRREP ***** smodes_postproc.py: parses output in SMODES_IRREP file to product phonon frequencies (DynFreqs.dat), dynamical matrix eigenvectors (DynEvecs.dat), eigenvalues and eigenvectors of the force constant matrix (FCEvals.dat FCEvecs.dat) phonon displacement amplitudes (PhonDispVecs.dat) and the reduced mass associated with each phonon displacement amplitude (RedMass.dat). ***** SMODES_IRREP: Contains input files, completed OUTCARs, and postprocessed output for each irrep. ISO contents: In the case of degenerate phonon modes, SMODES provides a single eigensolution. When the full multiplicity of eigensolutions is needed, we use a similar code that interfaces with the ISOTROPY program. ***** iso_symmadapt.py: python script for taking symmetry adapted distortion patterns from the ISOTROPY program and building a series of VASP input files. Run as: python3 iso_symmadapt.py iInputIRREP.txt IRREP File headerFile_GM1+.dat contains information about the run, including the distortion patterns in VASP format. ***** iInputIRREP.txt: ISOTROPY input file for irrep IRREP ***** iso_postproc.py: parses output in ISO_IRREP file to product phonon frequencies (DynFreqs.dat), dynamical matrix eigenvectors (DynEvecs.dat), eigenvalues and eigenvectors of the force constant matrix (FCEvals.dat FCEvecs.dat) phonon displacement amplitudes (PhonDispVecs.dat) and the reduced mass associated with each phonon displacement amplitude (RedMass.dat). ***** ISO_IRREP: Contains input files, completed OUTCARs, and postprocessed output for each irrep. ------------------------------ Data Tree for entire dataset ------------------------------ dataArchive +---phonon_calc | | .DS_Store | | | +---freqCalc_166 | | | POSCAR | | | README | | | | | +---ISOTROPY | | | | iInput_GM3+.txt | | | | iso_postproc.py | | | | iso_symmadapt.py | | | | | | | \---ISO_GM3+ | | | | DynEvecs.dat | | | | DynFreqs.dat | | | | FCEvals.dat | | | | FCEvecs.dat | | | | headerFile_GM3+.dat | | | | PhonDispVecs.dat | | | | RedMass.dat | | | | | | | +---dist_0 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889827.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_1 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889828.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_10 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889839.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_11 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889840.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_12 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889841.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_13 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889842.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_14 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889843.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_15 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889845.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_16 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889846.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_17 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889847.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_18 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889848.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_19 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889849.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_2 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889830.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_20 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889850.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_21 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889851.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_22 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889852.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_23 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889853.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_24 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889854.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_25 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889855.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_26 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889856.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_27 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889857.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_28 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889858.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_29 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889859.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_3 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889831.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_30 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889860.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_31 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889861.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_32 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889862.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_33 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889863.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_34 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | running | | | | slurm-156889864.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_35 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889865.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_36 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889866.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_37 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | running | | | | slurm-156889867.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_38 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889868.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_4 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889832.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_5 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889833.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_6 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889834.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_7 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889836.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_8 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156889837.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | \---dist_9 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156889838.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | \---SMODES | | | sInputGM.txt | | | smodes_postproc.py | | | smodes_symmadapt.py | | | | | +---SMODES_GM1+ | | | | DynEvecs.dat | | | | DynFreqs.dat | | | | FCEvals.dat | | | | FCEvecs.dat | | | | headerFile_GM1+.dat | | | | PhonDispVecs.dat | | | | RedMass.dat | | | | | | | +---dist_0 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_1 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_10 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_11 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_12 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_2 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_3 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_4 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_5 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_6 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_7 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_8 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | \---dist_9 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---SMODES_GM1- | | | | DynEvecs.dat | | | | DynFreqs.dat | | | | FCEvals.dat | | | | FCEvecs.dat | | | | headerFile_GM1-.dat | | | | PhonDispVecs.dat | | | | RedMass.dat | | | | | | | +---dist_0 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_1 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_2 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_3 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_4 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | \---dist_5 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---SMODES_GM2+ | | | | DynEvecs.dat | | | | DynFreqs.dat | | | | FCEvals.dat | | | | FCEvecs.dat | | | | headerFile_GM2+.dat | | | | PhonDispVecs.dat | | | | RedMass.dat | | | | | | | +---dist_0 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_1 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_2 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_3 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_4 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_5 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_6 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | \---dist_7 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---SMODES_GM2- | | | | DynEvecs.dat | | | | DynFreqs.dat | | | | FCEvals.dat | | | | FCEvecs.dat | | | | headerFile_GM2-.dat | | | | PhonDispVecs.dat | | | | RedMass.dat | | | | | | | +---dist_0 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_1 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_10 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_11 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_12 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_13 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_14 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_15 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_2 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_3 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_4 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_5 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_6 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_7 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_8 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | \---dist_9 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---SMODES_GM3+ | | | | DynEvecs.dat | | | | DynFreqs.dat | | | | FCEvals.dat | | | | FCEvecs.dat | | | | headerFile_GM3+.dat | | | | PhonDispVecs.dat | | | | RedMass.dat | | | | | | | +---dist_0 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_1 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_10 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_11 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_12 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_13 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_14 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_15 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_16 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_17 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_18 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_19 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_2 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_3 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_4 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_5 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_6 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_7 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | +---dist_8 | | | | INCAR | | | | KPOINTS | | | | OUTCAR | | | | POSCAR | | | | POTCAR | | | | vasprun.xml.gz | | | | | | | \---dist_9 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---SMODES_GM3- | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_GM3-.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_1 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_10 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_11 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_12 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_13 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_14 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_15 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_16 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_17 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_18 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_19 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_2 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_20 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_3 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_4 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_5 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_6 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_7 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_8 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_9 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | \---freqCalc_191 | | .DS_Store | | README | | | +---ISOTROPY | | | .DS_Store | | | iInput_GM5+.txt | | | iInput_GM6+.txt | | | iInput_P3.txt | | | iso_postproc.py | | | iso_symmadapt.py | | | | | +---ISO_GM5+ | | | | DynEvecs.dat | | | | DynFreqs.dat | | | | FCEvals.dat | | | | FCEvecs.dat | | | | headerFile_GM5+.dat | | | | PhonDispVecs.dat | | | | RedMass.dat | | | | | | | +---dist_0 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156768943.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_1 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156768945.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_2 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156768946.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_3 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156768947.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_4 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156768948.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_5 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156768949.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | \---dist_6 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156768950.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---ISO_GM6+ | | | | DynEvecs.dat | | | | DynFreqs.dat | | | | FCEvals.dat | | | | FCEvecs.dat | | | | headerFile_GM6+.dat | | | | PhonDispVecs.dat | | | | RedMass.dat | | | | | | | +---dist_0 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156793224.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_1 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156793225.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_2 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156793226.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_3 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156793227.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_4 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156793228.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | +---dist_5 | | | | CHG | | | | CHGCAR | | | | CONTCAR | | | | donerunning | | | | DOSCAR | | | | EIGENVAL | | | | IBZKPT | | | | INCAR | | | | JOBFILE | | | | KPOINTS | | | | log | | | | MODULE_LOG | | | | OSZICAR | | | | OUTCAR | | | | PCDAT | | | | POSCAR | | | | POTCAR | | | | slurm-156793229.out | | | | submit_ankara_selfvasp_5.4.4.sh | | | | vasprun.xml.gz | | | | WAVECAR | | | | XDATCAR | | | | | | | \---dist_6 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156793230.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | \---ISO_P3 | | | .DS_Store | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_P3.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792041.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_1 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792042.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_10 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792051.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_11 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792052.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_12 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792053.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_13 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792054.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_14 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792060.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_15 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792061.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_16 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792062.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_17 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792063.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_18 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792064.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_19 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792065.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_2 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792043.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_20 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792066.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_21 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792067.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_22 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792068.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_23 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792069.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_24 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792070.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_25 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792071.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_26 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792072.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_27 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792073.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_28 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792074.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_29 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792075.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_3 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792044.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_30 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792076.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_31 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792077.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_32 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792078.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_33 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792079.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_34 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792080.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_35 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792081.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_36 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792082.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_37 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792083.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_38 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792084.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_39 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792085.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_4 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792045.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_40 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792086.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_41 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792087.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_42 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792088.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_43 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792089.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_44 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792090.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_45 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792091.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_46 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792092.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_47 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792093.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_48 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792094.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_49 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792095.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_5 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792046.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_50 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792096.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_51 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792097.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_52 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792098.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_6 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792047.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_7 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792048.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | +---dist_8 | | | CHG | | | CHGCAR | | | CONTCAR | | | donerunning | | | DOSCAR | | | EIGENVAL | | | IBZKPT | | | INCAR | | | JOBFILE | | | KPOINTS | | | log | | | MODULE_LOG | | | OSZICAR | | | OUTCAR | | | PCDAT | | | POSCAR | | | POTCAR | | | slurm-156792049.out | | | submit_ankara_selfvasp_5.4.4.sh | | | vasprun.xml.gz | | | WAVECAR | | | XDATCAR | | | | | \---dist_9 | | CHG | | CHGCAR | | CONTCAR | | donerunning | | DOSCAR | | EIGENVAL | | IBZKPT | | INCAR | | JOBFILE | | KPOINTS | | log | | MODULE_LOG | | OSZICAR | | OUTCAR | | PCDAT | | POSCAR | | POTCAR | | slurm-156792050.out | | submit_ankara_selfvasp_5.4.4.sh | | vasprun.xml.gz | | WAVECAR | | XDATCAR | | | \---SMODES | | sInputGM.txt | | sInputP.txt | | smodes_postproc.py | | smodes_symmadapt.py | | | +---SMODES_GM1+ | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_GM1+.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_1 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_2 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---SMODES_GM2- | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_GM2-.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_1 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_2 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_3 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_4 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_5 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---SMODES_GM3+ | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_GM3+.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_1 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_2 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_3 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---SMODES_GM3- | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_GM3-.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_1 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---SMODES_GM4+ | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_GM4+.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_1 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---SMODES_GM4- | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_GM4-.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_1 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---SMODES_GM5+ | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_GM5+.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_1 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_2 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_3 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---SMODES_GM5- | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_GM5-.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_1 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---SMODES_GM6+ | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_GM6+.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_1 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_2 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_3 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---SMODES_GM6- | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_GM6-.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_1 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_2 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_3 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_4 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_5 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_6 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---SMODES_P1 | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_P1.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_1 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_2 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_3 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_4 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_5 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_6 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_7 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_8 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_9 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---SMODES_P2 | | | DynEvecs.dat | | | DynFreqs.dat | | | FCEvals.dat | | | FCEvecs.dat | | | headerFile_P2.dat | | | PhonDispVecs.dat | | | RedMass.dat | | | | | +---dist_0 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_1 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_2 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | +---dist_3 | | | INCAR | | | KPOINTS | | | OUTCAR | | | POSCAR | | | POTCAR | | | vasprun.xml.gz | | | | | \---dist_4 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | \---SMODES_P3 | | DynEvecs.dat | | DynFreqs.dat | | FCEvals.dat | | FCEvecs.dat | | headerFile_P3.dat | | PhonDispVecs.dat | | RedMass.dat | | | +---dist_0 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---dist_1 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---dist_10 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---dist_11 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---dist_12 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---dist_13 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---dist_2 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---dist_3 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---dist_4 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---dist_5 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---dist_6 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---dist_7 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | +---dist_8 | | INCAR | | KPOINTS | | OUTCAR | | POSCAR | | POTCAR | | vasprun.xml.gz | | | \---dist_9 | INCAR | KPOINTS | OUTCAR | POSCAR | POTCAR | vasprun.xml.gz | +---plotting | | README | | | +---plot_A1g | | createDiffs_GM1_GM4.m | | createDiffs_P1.m | | disp_GM1plus_166.dat | | disp_GM1plus_191.dat | | disp_GM4plus_191.dat | | disp_P1_191.dat | | dotPhons_166GM1_fig.m | | transformCell_G1plus.m | | transformCell_P1.m | | WrapperPlot_A1g.m | | | \---plot_Eg | createDiffs_GM5.m | createDiffs_GM6.m | createDiffs_P3.m | disp_GM3plus_166.dat | disp_GM5plus_191.dat | disp_GM6plus_191.dat | disp_P3_191.dat | dotPhons_166Eg_fig.m | plot_CompressDegeneracies.m | transformCell_GM5plus.m | transformCell_P3.m | WrapperPlot_Eg.m | \---TdepRaman_ScVSn README ScVSn_100k.txt ScVSn_120k.txt ScVSn_150k.txt ScVSn_200k.txt ScVSn_250k.txt ScVSn_25k.txt ScVSn_300k.txt ScVSn_45k.txt ScVSn_5p5k.txt ScVSn_65k.txt ScVSn_85k.txt ScVSn_90k.txt ScVSn_92k.txt ScVSn_94k.txt