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Next: The ``history`` file case.scf Up: Quick Start Previous: Initialization of the calculation

   
The SCF calculation

After the case has been set up, a self-consistency cycle (SCF) can be started. This cycle can be invoked with the script run_lapw or with ``Run Programs SCF cycle''.

The SCF cycle consists of the following steps:

LAPW0
(POTENTIAL) generates potential from density
LAPW1
(BANDS) calculates valence bands (eigenvalues and eigenvectors)
LAPW2
(RHO) computes valence densities from eigenvectors
LCORE
computes core states and densities
MIXER
mixes input and output densities

Now we run ONE iteration:

After selecting ``SCF Cycle'' from the ``Run Programs'' menu, the ``Execute SCF-Cycle'' panel will open, and you can now specify run_lapw -i 1 in the command line and ``Execute'' it (using execution type direct).

The results should now be compared with the files in directory tic/case_1iter of the WIEN97 distribution.

Now we run the self-consistency cycle until the specified convergence criterion   is met. For this example we select charge convergence to 0.0001: Specify ``charge'' to be used as convergence criterion, and select a value of 0.0001.

To run the SCF cycle, click on ``Execute'''

As this might take a while, you can specify the ``Execution type'' to be batch or submit (if your system is configured with a queueing system and WIEN in a BOX has been correctly set up, see section 11.3).

While the calculation is running, you can monitor several quantities (see section 3.6).

Once the calculation is finished, view case.dayfile for timing and errors and compare your results with the files in directory tic/case_scf.

For magnetic systems you would run a spin-polarized calculation with the script runsp_lapw. The program flow of such a calculation is described in section 4.5.2 and the script itself in section 5.1.3.


next up previous contents
Next: The ``history`` file case.scf Up: Quick Start Previous: Initialization of the calculation

2000-04-11