Search found 10 matches

by nsingh3
Mon Apr 12, 2021 9:03 am
Forum: Response calculations
Topic: my_hsize = 0 Error
Replies: 1
Views: 702

Re: my_hsize = 0 Error

Hello,

My this problem is solved. I was including wrong number of bands for BSE calculations and hence my matrix size was coming out to be 0.

-Nisha Singh
Postdoctoral Researcher,
TU Delft
by nsingh3
Wed Apr 07, 2021 8:48 am
Forum: GW
Topic: Exciton Wavefunction
Replies: 0
Views: 273

Exciton Wavefunction

Hello developers, I was running a BSE calculation and saw that by using direct diagonalization algorithm I can plot the exciton wave function. I followed the steps to do this algorithm but I do not know how to plot the wavefunction, from which file am I suppose to do this? Any help in this regard wi...
by nsingh3
Wed Mar 03, 2021 7:27 am
Forum: Response calculations
Topic: my_hsize = 0 Error
Replies: 1
Views: 702

my_hsize = 0 Error

Hello, I am trying to do a BSE calculation of ReS2 material. It is triclinic structure and hence very low symmetry. I followed the example of silicon available on the abinit tutorial webpage. For silicon everything works fine but when I do for ReS2 I get errors. One of them is as follows: Calculatin...
by nsingh3
Sun Jan 24, 2021 4:15 am
Forum: Post-processing Tools
Topic: abipy fold2Bloch
Replies: 1
Views: 1037

Re: abipy fold2Bloch

Hello developers, With some hit and try I was able to get the Brillouin zone path sorted out but I can unfold the bands when spin-orbit coupling is turned on. Is that feature not implemented in abipy? Also my conduction bands are not clearly visible. Any idea how do I improve those? File attached of...
by nsingh3
Tue Dec 29, 2020 6:03 pm
Forum: Ground state
Topic: KSS file not getting created
Replies: 0
Views: 1093

KSS file not getting created

Hello,

I am trying to generate a KSS file to be used for Lumen (Yambo extension) code.
However inspite of using the tags for its generation it is not getting created.
I have compiled abinit-9.2.2 using fallbacks and attaching the input file used by me.
Any help will be appreciated.

-Regards
nsingh3
by nsingh3
Mon Dec 28, 2020 9:32 am
Forum: Post-processing Tools
Topic: abipy fold2Bloch
Replies: 1
Views: 1037

abipy fold2Bloch

Dear all, I am doing a supercell calculation of MoS2 bulk and I have made a 2 x 2 x 1 supercell by translating. (input file attached) As I am using a supercell my bandstructure has to be unfolded back into 1st BZ using fold2Bloch. I do as said in the tutorial of hydrogen atom on the abinit webpage. ...
by nsingh3
Sun Dec 27, 2020 2:30 pm
Forum: Configuration
Topic: No YAML Error found abinit-9.2.2 [SOLVED]
Replies: 5
Views: 1409

Re: No YAML Error found abinit-9.2.2 [SOLVED]

Hello,

I was able to install abinit with fallbacks finally and now I can do the calculations.
Thanks.

-Nisha
by nsingh3
Mon Dec 14, 2020 4:30 pm
Forum: Configuration
Topic: No YAML Error found abinit-9.2.2 [SOLVED]
Replies: 5
Views: 1409

Re: No YAML Error found abinit-9.2.2 [SOLVED]

Hi, First of all sorry for late reply as I was waiting for the cluster people to install libaec for me. After the installation I did make clean and compiled the code again with the above config.ac file but the same error appears while running tests. Can you guide me about where I am doing wrong in t...
by nsingh3
Sun Dec 06, 2020 9:02 am
Forum: Configuration
Topic: No YAML Error found abinit-9.2.2 [SOLVED]
Replies: 5
Views: 1409

Re: No YAML Error found abinit-9.2.2 [SOLVED]

Hi, Thanks for the reply. I wanted to use all the libraries compiled on the cluster and I guess they were compiled correctly. However I have contacted them to look into the matter as to why I was getting that error. Meanwhile as you suggested I tried to build the fallbacks but that also resulted in ...
by nsingh3
Thu Dec 03, 2020 5:04 pm
Forum: Configuration
Topic: No YAML Error found abinit-9.2.2 [SOLVED]
Replies: 5
Views: 1409

No YAML Error found abinit-9.2.2 [SOLVED]

Dear developers, I compiled the latest version of abinit-9.2.2 using the following configure file. # installation location prefix=/home/nsingh3/.local CC='mpicc' CXX="mpiCC" FC="mpif90" # MPI settings with_mpi="yes" enable_mpi_io="yes" # linear algebra settings with_linalg_flavor="openblas" LINALG_...