FAQ¶
Software Usage¶
- Slow Startup of QuantumATK
- Bonds Between Some Atoms are Missing
- Difference Between Pseudopotentials and Basis Sets in QuantumATK
- Importing Atomic Coordinates from Other Software in NanoLab
- Running QuantumATK Using SLURM and MPICH (3.1.1+)
- Why are so many k-points needed in the transport direction in a device calculation?
Technical¶
- System Requirements for QuantumATK V-2023.12
- System Requirements for QuantumATK V-2023.09
- System Requirements for QuantumATK U-2022.12
- System Requirements for QuantumATK T-2022.03
- System Requirements for QuantumATK S-2021.06
- System Requirements for QuantumATK R-2020.09
- Graphics in QuantumATK
- How Many Atoms Can Be Computed with QuantumATK
- QuantumATK Parallelization
- How Come the QuantumATK is Larger than a Typical DFT Code
- SSH keys
- Determining the host ID of your machine
Error Messages¶
- UnicodeDecodeError: ASCII Codec Can’t Decode
- ATKError: Inverse(DZMatrix const&) : Could Not LU Factorize!
- ATKError: Bad Allocation
- Can’t Allocate Memory for Array
- Not Enough Space to Allocate vblock
- Killed by Signal 9
- Pulay Mixing Inversion Failed. Using Only Last Step
- Runtime Terminates an Application
- ImportError: No Module Named
- Failure to Initialize
- libGL Warning: 3D Driver Claims to Not Support 0x5b
- glibc Detected … Corrupted Double-Linked List
- ATKError: St9bad_alloc
- ATKError: Exceeded Maximum Number of Self-Consistent Iterations
- The Computed TB09 meta-GGA Exchange-Correlation Potential Diverged …
- Could Not Find or Load the Qt Platform Plugin “xcb”
Licensing¶
Installation Issues¶
- ImportError: DLL Load Failed: The Specified Procedure Could Not Be Found
- Interactive Mode Prints Black on Black in Windows 8 and 10 (QuantumATK 2015)
- Command Not Found
- No Module Named ipy_user_conf
- Cannot Restore Segment Prot After Reloc: Permission Denied
- “Send To” Button Stops Working on Ubuntu
- libGL.so: Cannot Open Shared Object File
- libGLU.so.1: Cannot Open Shared Object File
- libgomp.so.1: Cannot Open Shared Object File: No Such File or Directory
- QuantumATK Problems on Ubuntu
- Segmentation Fault QuantumATK Closes Down When Clicking an Icon
- “Side-by-Side” Configuration Error
References¶
AddOns¶