The Data page lists all calculations and provides the original data files of the calculations.
The output of a simulated computation is in the text form by default. If the module does not load the desired data, you can locate the desired data by reading the original data.
'Find string' search box located at the upper-right of the file content is a useful tool. Unlike the ctrl+F, this search box does the same function to grep command in Linux.
|File Location||File Name||Description|
|input.pw.x||The input script of a PWscf (pw.x) calculation.|
|job.stdout||The output file of a PWscf (pw.x) calculation containing all data related to the basic calculation.|
|job.stdout.pp.x||The output file of a Charge Density (pp.x) calculation.|
|job.stdout.projwfc.x||The output file of a DOS (projwfc.x) calculation.|
|job.stdout.bands.x||The output file of a Band Structure (bands.x) output calculation.|
|*.UPF||The pseudopotential file used in calculations.|
|output/||VLAB.xml||The file containing the same data as job.stdout.|
|output/||VLAB.wfc*||The file containing the wave function data. It is a huge-size file and is in an unreadable binary format.|
|output/VLAB.save/||charge-density.dat||The file containing the charge density.|
|output/VLAB.save/||data-file-schema.xml||The file containing the same data as job.stdout.|
|output/VLAB.save/||paw.txt||The file created for PAW pseudopotential.|
|output/VLAB.save/||wfc*.dat||The file containing the wave function data. It is a huge-size file and is in an unreadable format.|
|vlab/trajectory/||*.dat||When you perform calculations with multiple scf steps or molecular dynamics calculations, this file saves the movement of the each atom for the snap shots in the trajectory.|
|vlab/trajectory/||msd||The file containing the msd data.|
|pp.x/||input.pp.x||The input script file of charge density (pp.x) calculations.|
|pp.x/||ppoutput.*||The output script file of charge density (pp.x) calculations.|
|pp.x/||*.cube||The file containing the results corresponding to the plot number selected in charge density (pp.x) calculations.|
|bands.x/||input.bands.x||The input script file of band structure (bands.x) calculations.|
|bands.x/||bandsx||The file containing information on each band.|
|bands.x/||bandsx.gnu||A gnu file for drawing a band structure graph.|
The most important file to check is job.stdout. Most of the output information calculated by Quantum Espresso is written to job.stdout. Therefore, checking this file can yield a lot of data, such as checking energy in the middle of a calculation, verifying convergence, estimating the estimated calculation time, and more.
In the PWscf calculation, the one 'total energy' value is created when one SCF algorithm finished. So for SCF calculation, this data can be checked after the calculation ends.
This method can apply for the job with at least 1 iteration finished. Enter 'time' in the Find String search box to display the accumulated calculation time. This information is written at the end of one iteration, and the time takes for each iteration is about the same. So you can use it to estimate the total time.
If the time interval is 30 second and 'Max scf steps' is set to 200 and 'Max iteration steps' is set to 100, the maximum consumption time can be estimated to be 30 * 200 * 100 = 600,000 seconds. In most cases, calculations achieve convergence before reach the max steps of course. This is the maximum time just for the case if the calculation does not achieve convergence until the end.
Whether the structure can achieve convergence easily can be estimated by searching for 'achieve'. By typing 'achieve' in the search box, you can see how many iterations took to converge at each scf step. Convergence for highly symmetrical structures takes place in about 10 iterations. If convergence does not occur within the set maximum iteration step, increase the maximum iteration step value or change the accuracy of the initial structure or calculation.
- Search ‘ATOMIC_’ text at the search box in the browser (ctrl+F).
- Copy the cell parameter and atomic position information.
- And paste that to the ‘EDIT’ menu in the structure builder module.
The Band gap can be calculated by checking the job.stdout file even without calculating DOS or Band structure.
Even if 'This has been finished normally' message is displayed in the module, the calculation may not actually have finished normally. Therefore, before checking the result data, check if the following message is at the bottom of 'job.stdout'.
|Common||job.stdout||The output file of a LAMMPS calculation containing all data related to the LAMMPS calculation.|
|Common||log.lammps||The output file of a LAMMPS calculation containing all data related to the LAMMPS calculation.|
|Common||input.lammps||The input script of LAMMPS calculation.|
|Common||structure.matsq.lammps||The initial structure data of the LAMMPS calculation.|
|Common||#.dat||The trajectory file during LAMMPS calculation. The 'Movie' module only works when the trajectory saved in this format.|
You can download data for further processing of the data. Select All and click on the File download to download the entire file, or select Checked, tick the desired file, and click on the File Download button to download the selected file only. Alternatively, you can copy and paste text from the Data window into another program.