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Messages - NosCC

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1
General Questions and Answers / Re: hdf5 file is not be saved
« on: August 27, 2021, 09:30 »
Thank you so much. From your suggestion, it works now and the error has disappeared!

Just to better understand, could you tell me how this issue comes from so that I can be aware of this issue?

2
General Questions and Answers / hdf5 file is not be saved
« on: August 26, 2021, 16:06 »
When I submit the job, I simply drag a .py file into the job manager. During this process, it causes error like this

"Traceback (most recent call last):
  File "zipdir/NL/GUI/Tools/Tool.py", line 915, in dropEvent
  File "zipdir/NL/GUI/Tools/JobManager/JobManager.py", line 772, in addObjects
  File "zipdir/NL/GUI/Tools/JobManager/JobManager.py", line 886, in addScripts
  File "build/lib/python3.8/contextlib.py", line 120, in __exit__
  File "zipdir/NL/GUI/Tools/JobManager/JobModel.py", line 103, in batching
  File "zipdir/NL/GUI/Tools/JobManager/JobManager.py", line 562, in saveSettings
  File "zipdir/NL/IO/NLSaveUtilities.py", line 453, in nlsave
  File "zipdir/NL/IO/HDF5.py", line 409, in __init__
  File "zipdir/NL/IO/HDF5.py", line 186, in __init__
  File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "build/lib/python3.8/site-packages/h5py/_hl/group.py", line 167, in __getitem__
  File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "h5py/h5o.pyx", line 190, in h5py.h5o.open
KeyError: 'Unable to open object (addr overflow, addr = 31749486, size=168, eoa=30745876)'
 ".

Even though the job can still be run in the cluster, the job manager of QuantumATK does not save the .py file as a history, so the .hdf5 file after finishing calculation will not be saved into the software. How can I solve this issue?

I tried to delete the .hdf5 in .vnl folder as suggested in https://forum.quantumatk.com/index.php?topic=6437.msg27030#msg27030. Unfortunately, it does not work. Note that I use version 2021.06

3
General Questions and Answers / Re: spin-polarized calculation not supported
« on: August 3, 2021, 11:00 »
Thank you. The lastest version works!

4
General Questions and Answers / spin-polarized calculation not supported
« on: July 29, 2021, 10:31 »
I am implementing spin-polarized calculation using LCAO with HSE06 as a functional. However, the calculation gets errors and  shows that

"atkpython:132825 terminated with signal 6 at PC=2ab2b87f8207 SP=7ffc011317a8.  Backtrace:
/cluster/apps/QuantumATK/R-2020.09-SP1/lib/python3.6/_NLEngine.so(_ZN26DiagonalizationSolverState20calculateEigensystemEmRK29PeriodicSchroedingerContainerbRK
HSE LCAO currently only implemented for UNPOLARIZED systems."

How can I fix it? Do I need to update the QuantumATK version to be 2021? Does the latest version support this calculation?

5
General Questions and Answers / Re: Is it able to perform CDFT calculation
« on: March 18, 2021, 09:33 »
Your links from both Abinit and GPAW are what we are discussing whereas the VASP's link is not. What I am quite sure to employ delta scf via VASP is based on this
 https://wiki.kfki.hu/nano/Easy_manual_occupancy_of_Kohn-Sham_levels_with_FERWE_and_FERDO
and
https://www.vasp.at/forum/viewtopic.php?f=4&t=358

For its advantages, I would say that I do not know much but at least I believe we can calculate some excited-state properties without involving in time-dependent DFT like in excited-state DFT codes (Gaussian etc), so implementing XDFT would be great.

6
General Questions and Answers / Re: Is it able to perform CDFT calculation
« on: March 18, 2021, 07:40 »
Thank you for your suggestion. However, what I am referring to is not the charge defect calculation. Basically, I believe charge-point defects result from adding/removing some electrons to the structure.  I knew this feature QuantumATK works very well. But I would like to manually occupy the kohn-sham levels. For example, I would like to excite an electron from band#100 to band#101 (assume the ground state is a closed shell singlet). How can I implement it?

7
General Questions and Answers / Re: Is it able to perform CDFT calculation
« on: March 11, 2021, 06:30 »
Thank you for your reply. But what if I apply delta scf method which seems available in ground-state softwares i.e. VASP, QE etc. Is QuantumATK also be able to run that method?

8
General Questions and Answers / Is it able to perform CDFT calculation
« on: March 1, 2021, 17:47 »
I would like to calculate the excited-state properties e.g. zero phonon line, photoluminescence spectrum etc. What I found is that I have to perform constrained-occupation DFT (CDFT) method, so how can I perform CDFT method in QuantumATK?

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