Dear all
After a relaxation, I get WAVECAR and CHGCAR .
If I use the two files to perform a static self-consistent calculation to save time, what well happen or dose something go wrong?
thank you !
Should I use the WAVECAR and CHGCAR to a static self-consistent calculation?
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dyc_2008
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Should I use the WAVECAR and CHGCAR to a static self-consistent calculation?
Last edited by dyc_2008 on Fri Dec 23, 2011 9:26 am, edited 1 time in total.
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admin
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Should I use the WAVECAR and CHGCAR to a static self-consistent calculation?
you can continue from
- WAVECAR whenever none of the parameters (k-points, cutoffs, cell dimensions..) have changed (otherwise WAVECAR is not read),
- CHGCAR in order to continue from the potential represented by that charge density.
- WAVECAR whenever none of the parameters (k-points, cutoffs, cell dimensions..) have changed (otherwise WAVECAR is not read),
- CHGCAR in order to continue from the potential represented by that charge density.
Last edited by admin on Wed Jan 04, 2012 4:45 pm, edited 1 time in total.