Dear Kai,
A quick reply from my side: The GIPAW method is slow in general, but the
execution time does not depend strongly on the number of atoms. Therefore
once the big calculation is done, to get the results for each atom is
almost a byproduct; thus it would not help much to calculate the results
only on fewer atoms.
This is different in the converse NMR method, where the calculation on
each atom would take long, but to calculate few atoms is much faster: This
is so because there a small magnetic dipole is set on each target atom at
a time and then a self-consistent calculation is performed; therefore here
the calculation time practically scales with the number of atoms, each
calculation being faster than the GIPAW calculation. The implementation of
the converse NMR in QE has not yet been finished yet, so it is not in the
public release at the moment.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Tue, 9 Feb 2016, Kai Trepte wrote:
Hello everyone,
is it somehow possible to use the gipaw module for the calculation of NMR
chemical shifts only on some atoms instead of all atoms in the system?
Thus is there some keyword to restrict the evaluation of the chemical
shifts to specific atoms in order to reduce calculation time?
Best regards,
Kai Trepte
Kai Trepte
Technische Universität Dresden
Theoretische Chemie
Bergstraße 66b
01062 Dresden
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