QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on July 8, 2015, 10:32

Title: FHI-aims
Post by: ams_nanolab on July 8, 2015, 10:32

Do we need to have FH-aims separately installed or does it come included in the ATK 2014.2 ? I am getting this error

The calculation will start from scratch.
################################################################################
#                                                                              #
# FHI-aims calculator error.                                                   #
#                                                                              #
# ============================================================================ #
#                                                                              #
# An error encountered in the FHI-aims run. Restart does not work with         #
# hybrids. Starting calculation from scratch.                                  #
#                                                                              #
################################################################################
+------------------------------------------------------------------------------+
|                                                                              |
| FHI-aims calculation  [Started Wed Jul 08 10:26:23 2015]                     |
|                                                                              |
+------------------------------------------------------------------------------+
The configuration files have been successfully read in.
SCF iteration:      | Initialization

does this mean FH-calculator is integrated in ATK 14.2  :o

Title: Re: FHI-aims
Post by: Umberto Martinez on July 8, 2015, 10:52

A precompiled version of FHI-Aims is indeed shipped with ATK binaries and you need a special feature in your license in order to use it.
Please send us your entire input script for further investigation about your specific error.

Title: Re: FHI-aims
Post by: ams_nanolab on July 9, 2015, 09:45

Could you send me a demo license with this feature enabled as I want to test first before I use it on the licensed version installed in my lab.