Runtime; Run and monitor FLAPW calculation.

Click Runtime. $\Rightarrow$Local Machine Runtime Wizard Window will appear. For jobs on the local machine,

2.4.1

Click Run from scratch or Continue run to start FLAPW calculation. Run from scratch will delete all existing files before the run starts while Continue run will use them. The 'Status:' box will show the runtime and 'Done!' when the calculation is done. In case of a spin polarized system, for the Continue run, click Set initial polarization to "F" to continue run.

2.4.2

Click Monitor to see the total charge and spin density distances, Fermi Energy and Total Energy for each iteration. GUI will automatically monitor these results every 10 seconds.

2.4.3

Click View output to see the 'lapwout' file.

The View output window will appear where the user can view output file iteration by iteration rather than dealing with one huge output file. There are other convenient control buttons which are self-explanatory.

2.4.4

Click Save or Restore to save/restore files for the restart of calculation. The charge density, energy parameter, and other files that might be needed to restart the calculation will be saved with the extention of ***.sav.

2.4.5

Clicking View error msg will show the message that the last FLAPW run issued on stopping. The message is saved in err.run file in the current directory. Sometimes it shows not the error message but just the reason for the stop, such as "plot done".

In order to run a string of jobs for volume optimization and/or tetragonal distortion, or atomic displacement, click the small button in front of Run string of jobs... ;

2.4.6

For the volume optimization, enter the maximum and minimum values of V/V₀ and the volume increment (dV) of jobs to run between these volumes.

2.4.7

For the tetragonal distortion calculation, enter the maximum and minimum values of T/T₀ and the increment (dT) to run jobs between these values.
(Note) V₀ and T₀ are the volume and the z lattice, c, from the input file you set up in section 2.3. The tetragonal distortion can be calculated either keeping the volume constant or not by clicking the V=const button. If V=const is chosen, the code will increase or decrease the three (or two for the Film Mode) lattice vectors from the original values for each volume. Therefore, it can be used together with the volume optimization. If V=const is not chosen, the in-plane lattice x and y will be fixed but only the z lattice will be changed. It must be used solely without the volume optimization.

2.4.8

For the atomic displacement calculation, enter the maximum and minimum values (Max and Min, see below) and the increment(dD), which must be a real number between greater than 0 and less than MAX - MIN. Click Shift Vectors. Set atomic displacement vectors window will appear. Choose the atom to be shifted by clicking on it and enter the displacement vector in the internal coordinate and click set. If the displacement vector $\bf D$ is entered, the maximum and minimum displacement will be $\bf D$Max and $\bf D$Min, respectively. Then, for the atom initially positioned at $\bf A_0$, the shift will be from ( $\bf A_0$ + $\bf D$Min) to ( $\bf A_0$ + $\bf D$Max) with the increment of [ $\bf D$(Max - Min)dD]. Click Done to finish.

2.4.9

Click Run from scratch. Then in the pop-up window, choose from Check MT overlap, Run string of jobs or Cancel. The Check MT overlap enables to check the MT overlap for the whole set of V/V₀ and T/T₀ values. After checking the MT overlap, click Run string of jobs to run the strings of jobs. The window will exhibit the status of the strings of jobs, showing the total energy for each V/V₀ and T/T₀. Left-double-clicking on a particular line in this window opens up the output file in the working directory of the corresponding job. Right-double-clicking makes the particular job a current one, so that an calculate properties for this particular geometry (DOS, BANDS, optics, etc)

To switch to remote machine execution click Switch to remote. Before using this feature, make sure to have ftp and telnet access to the remote machines. Also, before running the job remotely, you have to install the whole QMD package on the remote machine and either compile the executables or install provided binaries. On the Remote Machine Runtime Wizard window,

1. Enter the host name or IP address of the remote machine.

2. Enter the full working directory name on the remote machine. This directory must exist! I.e. you have to create it beforehand.

3. Enter your User Name (UID) and password (PASS) on the remote machine.

4. Click the Save button. This info will be reused later.

5. Check the tye of job you want to run: scf from scratch, scf-continue, DOS, Bands, Charge/Spin density.

6. Assuming that you have prepared your input file in the "Input wizard", click on the Put input files button; this will transfer all nessesary files to the remote machine into the specified directory.

7. Now you are ready to run the job:
   • telenet to the remote machine,

   • cd to the working directory,

   • make the file run.exe executable: chmod +x run.exe

   • and then run the job: ./run.exe. This will start the execution in background.

8. To check the job status (running/finished) click on the Job status button.

9. To see how the SCF is running, click Get output. In the upper blue window, you will see the scf data. After clicking Get output you can examine the output file itself by clicking View output.

10. After the job is finished, click on Fetch results and the final files (depending on the type of job you selected) will be transfered to your local machine. You can use them later to visualize different properties. To do so you have to close the Remote runtime window and go directly to Properties, where you can either visualize them directly (skipping all calculation steps, if you run them (i.e. DOS) remotely), or perform property calculation using the density output files calculated from the remote scf run.